| material_id,formula,oxide_type,n_metal_elements,elements,formation_energy_per_atom_eV,energy_above_hull_eV_per_atom,band_gap_eV,HER_overpotential_V,OER_overpotential_V,seawater_stability,seawater_stability_score,oxygen_fraction,metal_fraction,n_distinct_elements,avg_atomic_num,avg_electronegativity,avg_atomic_radius,avg_group,avg_period,avg_d_electrons,max_electronegativity,min_electronegativity,electronegativity_diff,max_atomic_radius,min_atomic_radius,radius_diff,max_atomic_num,min_atomic_num,max_metal_electronegativity,min_metal_electronegativity,metal_electronegativity_diff,avg_metal_atomic_radius,avg_metal_d_electrons,sum_metal_d_electrons,max_metal_d_electrons,frac_3d_metals,frac_4d_metals,frac_5d_metals,frac_pblock_metals,frac_alkali_metals,frac_alkaline_metals,frac_lanthanide_metals,has_3d_metal,has_4d_metal,has_5d_metal,has_late_transition,has_early_transition,has_pblock_metal,has_alkali,has_alkaline,has_lanthanide,crystal_system,is_cubic,is_tetragonal,is_hexagonal,is_orthorhombic,is_monoclinic,is_rhombohedral,is_triclinic,surface_area_m2_per_g,particle_size_nm,dataset_source,reference_paper,data_url,method,software,is_stable,is_theoretical,recommended_applications,primary_reference,secondary_reference,method_reference |
| oxide_TaOsO4,TaOsO4,bimetallic_oxide,2,"O, Os, Ta",-2.85,0.309,1.43,0.372,0.305,good,2,0.6666666666666666,0.3333333333333333,3,30.166666666666664,2.91,95.5,12.833333333333332,3.333333333333333,1.5,3.44,1.5,1.94,146,73,73,76,8,2.2,1.5,0.7000000000000002,140.49999999999997,4.499999999999999,9,6,0.0,0.0,0.3333333333333333,0.0,0,0,0.0,False,False,True,False,True,False,False,False,False,Orthorhombic,0,0,0,1,0,0,0,63.8,27.9,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_TiCrNi2O4,TiCrNi2O4,trimetallic_oxide,3,"Cr, Ni, O, Ti",-2.66,0.302,1.0,0.192,0.283,good,2,0.5,0.5,4,16.75,2.5975,101.875,11.75,3.0,2.875,3.44,1.54,1.9,147,73,74,28,8,1.91,1.54,0.3699999999999999,130.75,5.75,15,8,0.5,0.0,0.0,0.0,0,0,0.0,True,False,False,True,True,False,False,False,False,Cubic,1,0,0,0,0,0,0,49.0,43.3,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP |
| oxide_TiMnCoNiO4,TiMnCoNiO4,multimetallic_oxide,4,"Co, Mn, Ni, O, Ti",-2.11,0.086,1.37,0.366,0.423,good,2,0.5,0.5,5,16.75,2.58,101.875,11.75,3.0,2.75,3.44,1.54,1.9,147,73,74,28,8,1.91,1.54,0.3699999999999999,130.75,5.5,22,8,0.5,0.0,0.0,0.0,0,0,0.0,True,False,False,True,True,False,False,False,False,Hexagonal,0,0,1,0,0,0,0,21.5,49.8,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,seawater_splitting,"Rost et al., Nature Commun. 2015 (High Entropy Oxides)","Chanussot et al., ACS Catal. 2022 (OC22)",DFT (PBE); HEOS + configurational entropy |
| oxide_TiFeLa2O4,TiFeLa2O4,trimetallic_oxide,3,"Fe, La, O, Ti",-2.46,0.047,1.82,0.216,0.301,good,2,0.5,0.5,4,24.25,2.41625,117.375,10.25,3.5,1.25,3.44,1.1,2.34,187,73,114,57,8,1.83,1.1,0.73,161.75,2.5,9,6,0.25,0.0,0.25,0.0,0,0,0.25,True,False,True,False,True,False,False,False,True,Cubic,1,0,0,0,0,0,0,30.6,28.8,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP |
| oxide_V2HfO4,V2HfO4,bimetallic_oxide,2,"Hf, O, V",-2.86,0.29,1.67,0.414,0.325,good,2,0.5714285714285714,0.4285714285714286,3,21.428571428571427,2.617142857142857,102.71428571428572,11.142857142857142,3.142857142857143,1.1428571428571428,3.44,1.3,2.14,159,73,86,72,8,1.63,1.3,0.3299999999999998,142.33333333333331,2.6666666666666665,5,3,0.2857142857142857,0.0,0.1428571428571428,0.0,0,0,0.0,True,False,True,False,True,False,False,False,False,Hexagonal,0,0,1,0,0,0,0,46.4,31.1,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,screening,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_ZrPtO3,ZrPtO3,bimetallic_oxide,2,"O, Pt, Zr",-2.69,0.07,1.01,0.24,0.274,good,2,0.6,0.4,3,28.4,2.786,103.6,12.4,3.4000000000000004,2.2,3.44,1.33,2.11,160,73,87,78,8,2.28,1.33,0.9499999999999996,149.5,5.5,11,9,0.0,0.2,0.2,0.0,0,0,0.0,False,True,True,True,True,False,False,False,False,Orthorhombic,0,0,0,1,0,0,0,30.0,35.2,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_V2CoAuO4,V2CoAuO4,trimetallic_oxide,3,"Au, Co, O, V",-2.4,0.395,0.58,0.419,0.32,good,2,0.5,0.5,4,23.0,2.68,103.625,11.75,3.25,2.875,3.44,1.63,1.81,144,73,71,79,8,2.54,1.63,0.91,134.25,5.75,20,10,0.375,0.0,0.125,0.0,0,0,0.0,True,False,True,True,True,False,False,False,False,Hexagonal,0,0,1,0,0,0,0,24.2,28.7,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,screening,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP |
| oxide_Ti2CrBiO4,Ti2CrBiO4,trimetallic_oxide,3,"Bi, Cr, O, Ti",-2.36,0.178,0.7,0.445,0.303,good,2,0.5,0.5,4,22.875,2.565,107.125,11.625,3.25,2.375,3.44,1.54,1.9,147,73,74,83,8,2.02,1.54,0.48,141.25,4.75,17,10,0.375,0.0,0.125,0.125,0,0,0.0,True,False,True,False,True,True,False,False,False,Tetragonal,0,1,0,0,0,0,0,20.3,42.4,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,screening,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP |
| oxide_HfAuO4,HfAuO4,bimetallic_oxide,2,"Au, Hf, O",-2.56,0.781,1.7,0.327,0.188,good,2,0.6666666666666666,0.3333333333333333,3,30.5,2.933333333333333,99.16666666666666,13.166666666666666,3.333333333333333,2.0,3.44,1.3,2.14,159,73,86,79,8,2.54,1.3,1.24,151.49999999999997,5.999999999999999,12,10,0.0,0.0,0.3333333333333333,0.0,0,0,0.0,False,False,True,True,False,False,False,False,False,Tetragonal,0,1,0,0,0,0,0,59.3,15.0,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_CrCoW2O4,CrCoW2O4,trimetallic_oxide,3,"Co, Cr, O, W",-2.63,0.306,1.02,0.419,0.207,good,2,0.5,0.5,4,28.875,2.7525,102.875,11.375,3.5,2.5,3.44,1.66,1.78,139,73,66,74,8,2.36,1.66,0.7,132.75,5.0,16,7,0.25,0.0,0.25,0.0,0,0,0.0,True,False,True,True,False,False,False,False,False,Tetragonal,0,1,0,0,0,0,0,15.8,37.0,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,OER,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP |
| oxide_CrReIr2O4,CrReIr2O4,trimetallic_oxide,3,"Cr, Ir, O, Re",-3.66,0.06,0.86,0.339,0.351,excellent,3,0.5,0.5,4,35.625,2.715,103.625,11.875,3.75,3.0,3.44,1.66,1.78,137,73,64,77,8,2.2,1.66,0.5400000000000003,134.25,6.0,17,7,0.125,0.0,0.375,0.0,0,0,0.0,True,False,True,True,False,False,False,False,False,Orthorhombic,0,0,0,1,0,0,0,47.2,25.3,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP |
| oxide_Ti2PdPtO4,Ti2PdPtO4,trimetallic_oxide,3,"O, Pd, Pt, Ti",-2.26,0.085,0.14,0.147,0.319,good,2,0.5,0.5,4,25.0,2.665,107.75,11.5,3.375,2.875,3.44,1.54,1.9,147,73,74,78,8,2.28,1.54,0.7399999999999998,142.5,5.75,21,10,0.25,0.125,0.125,0.0,0,0,0.0,True,True,True,True,True,False,False,False,False,Hexagonal,0,0,1,0,0,0,0,57.6,36.1,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP |
| oxide_MnZrBi2O4,MnZrBi2O4,trimetallic_oxide,3,"Bi, Mn, O, Zr",-3.12,0.09,1.08,0.28,0.291,good,2,0.5,0.5,4,32.875,2.585,108.125,13.125,3.625,3.375,3.44,1.33,2.11,160,73,87,83,8,2.02,1.33,0.69,143.25,6.75,17,10,0.125,0.125,0.25,0.25,0,0,0.0,True,True,True,False,True,True,False,False,False,Triclinic,0,0,0,0,0,0,1,36.3,38.5,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP |
| oxide_AgIrO4,AgIrO4,bimetallic_oxide,2,"Ag, Ir, O",-3.35,0.127,1.69,0.247,0.395,excellent,3,0.6666666666666666,0.3333333333333333,3,26.0,2.9816666666666665,95.33333333333331,14.0,3.1666666666666665,2.833333333333333,3.44,1.93,1.51,144,73,71,77,8,2.2,1.93,0.2700000000000002,139.99999999999997,8.499999999999998,17,10,0.0,0.1666666666666666,0.1666666666666666,0.0,0,0,0.0,False,True,True,True,False,False,False,False,False,Rhombohedral,0,0,0,0,0,1,0,53.0,29.9,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_TiNiOsIrO4,TiNiOsIrO4,multimetallic_oxide,4,"Ir, Ni, O, Os, Ti",-3.1,0.404,1.13,0.417,0.27,good,2,0.5,0.5,5,29.375,2.70125,104.25,11.875,3.5,2.875,3.44,1.54,1.9,147,73,74,77,8,2.2,1.54,0.6600000000000001,135.5,5.75,23,8,0.25,0.0,0.25,0.0,0,0,0.0,True,False,True,True,True,False,False,False,False,Hexagonal,0,0,1,0,0,0,0,47.9,11.2,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,OER,"Rost et al., Nature Commun. 2015 (High Entropy Oxides)","Chanussot et al., ACS Catal. 2022 (OC22)",DFT (PBE); HEOS + configurational entropy |
| oxide_CrCuSn2O4,CrCuSn2O4,trimetallic_oxide,3,"Cr, Cu, O, Sn",-2.91,0.145,1.06,0.258,0.314,good,2,0.5,0.5,4,23.125,2.655,104.75,13.625,3.25,4.375,3.44,1.66,1.78,145,73,72,50,8,1.96,1.66,0.3,136.5,8.75,25,10,0.25,0.25,0.0,0.25,0,0,0.0,True,True,False,True,False,True,False,False,False,Tetragonal,0,1,0,0,0,0,0,23.6,23.9,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP |
| oxide_Zr2OsO4,Zr2OsO4,bimetallic_oxide,2,"O, Os, Zr",-2.55,0.022,0.86,0.15,0.437,good,2,0.5714285714285714,0.4285714285714286,3,26.85714285714285,2.66,106.71428571428572,11.428571428571429,3.4285714285714284,1.4285714285714284,3.44,1.33,2.11,160,73,87,76,8,2.2,1.33,0.8700000000000001,151.66666666666663,3.333333333333333,8,6,0.0,0.2857142857142857,0.1428571428571428,0.0,0,0,0.0,False,True,True,False,True,False,False,False,False,Rhombohedral,0,0,0,0,0,1,0,37.0,13.7,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_V2ZnOsO4,V2ZnOsO4,trimetallic_oxide,3,"O, Os, V, Zn",-2.64,0.039,0.38,0.157,0.256,good,2,0.5,0.5,4,23.0,2.60875,103.625,11.75,3.25,2.75,3.44,1.63,1.81,135,73,62,76,8,2.2,1.63,0.5700000000000003,134.25,5.5,19,10,0.375,0.0,0.125,0.0,0,0,0.0,True,False,True,False,True,False,False,False,False,Cubic,1,0,0,0,0,0,0,61.6,21.3,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP |
| oxide_CuAgO4,CuAgO4,bimetallic_oxide,2,"Ag, Cu, O",-2.3,0.138,0.72,0.152,0.289,good,2,0.6666666666666666,0.3333333333333333,3,18.0,2.931666666666666,94.0,14.333333333333332,2.833333333333333,3.333333333333333,3.44,1.9,1.54,144,73,71,47,8,1.93,1.9,0.03,135.99999999999997,9.999999999999998,20,10,0.1666666666666666,0.1666666666666666,0.0,0.0,0,0,0.0,True,True,False,True,False,False,False,False,False,Tetragonal,0,1,0,0,0,0,0,59.2,41.3,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_TaCe2O4,TaCe2O4,bimetallic_oxide,2,"Ce, O, Ta",-3.58,0.335,1.13,0.396,0.336,excellent,3,0.5714285714285714,0.4285714285714286,3,31.57142857142857,2.5,114.57142857142856,10.714285714285714,3.714285714285714,0.7142857142857142,3.44,1.12,2.32,182,73,109,73,8,1.5,1.12,0.3799999999999999,170.0,1.6666666666666663,4,3,0.0,0.0,0.4285714285714285,0.0,0,0,0.2857142857142857,False,False,True,False,True,False,False,False,True,Cubic,1,0,0,0,0,0,0,39.1,37.1,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_TiMnIr2O4,TiMnIr2O4,trimetallic_oxide,3,"Ir, Mn, O, Ti",-3.35,0.014,0.77,0.389,0.232,good,2,0.5,0.5,4,29.125,2.65625,104.75,11.625,3.5,2.625,3.44,1.54,1.9,147,73,74,77,8,2.2,1.54,0.6600000000000001,136.5,5.25,14,7,0.25,0.0,0.25,0.0,0,0,0.0,True,False,True,True,True,False,False,False,False,Cubic,1,0,0,0,0,0,0,47.4,35.1,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP |
| oxide_CrRu2O4,CrRu2O4,bimetallic_oxide,2,"Cr, O, Ru",-3.0,0.002,0.6,0.455,0.337,good,2,0.5714285714285714,0.4285714285714286,3,20.57142857142857,2.8314285714285714,98.28571428571428,12.285714285714285,3.1428571428571423,2.7142857142857144,3.44,1.66,1.78,134,73,61,44,8,2.2,1.66,0.5400000000000003,132.0,6.333333333333332,12,7,0.1428571428571428,0.2857142857142857,0.0,0.0,0,0,0.0,True,True,False,False,False,False,False,False,False,Triclinic,0,0,0,0,0,0,1,49.8,60.1,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,screening,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_NiReIr2O4,NiReIr2O4,trimetallic_oxide,3,"Ir, Ni, O, Re",-2.74,0.07,1.14,0.166,0.374,good,2,0.5,0.5,4,36.125,2.74625,103.125,12.375,3.75,3.375,3.44,1.9,1.54,137,73,64,77,8,2.2,1.9,0.3000000000000002,133.25,6.75,20,8,0.125,0.0,0.375,0.0,0,0,0.0,True,False,True,True,False,False,False,False,False,Rhombohedral,0,0,0,0,0,1,0,23.2,31.5,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP |
| oxide_Cr2RuO4,Cr2RuO4,bimetallic_oxide,2,"Cr, O, Ru",-3.13,0.153,1.09,0.287,0.251,good,2,0.5714285714285714,0.4285714285714286,3,17.714285714285715,2.754285714285714,97.42857142857144,12.0,3.0,2.4285714285714284,3.44,1.66,1.78,134,73,61,44,8,2.2,1.66,0.5400000000000003,130.0,5.666666666666666,12,7,0.2857142857142857,0.1428571428571428,0.0,0.0,0,0,0.0,True,True,False,False,False,False,False,False,False,Hexagonal,0,0,1,0,0,0,0,50.8,9.0,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_RuAgO3,RuAgO3,bimetallic_oxide,2,"Ag, O, Ru",-2.79,0.186,1.1,0.31,0.318,good,2,0.6,0.4,3,23.0,2.89,99.4,13.4,3.2,3.4000000000000004,3.44,1.93,1.51,144,73,71,47,8,2.2,1.93,0.2700000000000002,139.0,8.5,17,10,0.0,0.4,0.0,0.0,0,0,0.0,False,True,False,True,False,False,False,False,False,Orthorhombic,0,0,0,1,0,0,0,20.7,11.1,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_FeSn2O4,FeSn2O4,bimetallic_oxide,2,"Fe, O, Sn",-1.85,0.092,0.5,0.369,0.333,good,2,0.5714285714285714,0.4285714285714286,3,22.57142857142857,2.787142857142857,101.14285714285714,14.285714285714285,3.1428571428571423,3.714285714285714,3.44,1.83,1.61,145,73,72,50,8,1.96,1.83,0.1299999999999999,138.66666666666663,8.666666666666664,16,10,0.1428571428571428,0.2857142857142857,0.0,0.2857142857142857,0,0,0.0,True,True,False,False,False,True,False,False,False,Cubic,1,0,0,0,0,0,0,51.4,53.2,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_TiNbTaAlO4,TiNbTaAlO4,multimetallic_oxide,4,"Al, Nb, O, Ta, Ti",-2.73,0.052,1.74,0.446,0.395,good,2,0.5,0.5,5,22.625,2.50125,106.125,11.375,3.25,1.125,3.44,1.5,1.94,147,73,74,73,8,1.61,1.5,0.1100000000000001,139.25,2.25,9,4,0.25,0.125,0.125,0.125,0,0,0.0,True,True,True,False,True,True,False,False,False,Tetragonal,0,1,0,0,0,0,0,56.4,29.0,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,screening,"Rost et al., Nature Commun. 2015 (High Entropy Oxides)","Chanussot et al., ACS Catal. 2022 (OC22)",DFT (PBE); HEOS + configurational entropy |
| oxide_TiNbAlSnO4,TiNbAlSnO4,multimetallic_oxide,4,"Al, Nb, O, Sn, Ti",-1.92,0.157,1.39,0.377,0.38,good,2,0.5,0.5,5,19.75,2.55875,106.0,12.5,3.125,2.0,3.44,1.54,1.9,147,73,74,50,8,1.96,1.54,0.4199999999999999,139.0,4.0,16,10,0.25,0.25,0.0,0.25,0,0,0.0,True,True,False,False,True,True,False,False,False,Orthorhombic,0,0,0,1,0,0,0,25.7,16.3,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,seawater_splitting,"Rost et al., Nature Commun. 2015 (High Entropy Oxides)","Chanussot et al., ACS Catal. 2022 (OC22)",DFT (PBE); HEOS + configurational entropy |
| oxide_VTaSnO4,VTaSnO4,trimetallic_oxide,3,"O, Sn, Ta, V",-3.05,0.237,1.13,0.437,0.343,good,2,0.5714285714285714,0.4285714285714286,4,25.428571428571427,2.6928571428571426,102.42857142857144,12.571428571428571,3.2857142857142856,2.2857142857142856,3.44,1.5,1.94,146,73,73,73,8,1.96,1.5,0.4599999999999999,141.66666666666666,5.333333333333332,16,10,0.1428571428571428,0.1428571428571428,0.1428571428571428,0.1428571428571428,0,0,0.0,True,True,True,False,True,True,False,False,False,Triclinic,0,0,0,0,0,0,1,34.3,25.0,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,screening,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP |
| oxide_Al2SnO4,Al2SnO4,bimetallic_oxide,2,"Al, O, Sn",-2.75,0.182,2.78,0.422,0.254,excellent,3,0.5714285714285714,0.4285714285714286,3,15.428571428571429,2.705714285714285,96.14285714285714,14.857142857142856,2.714285714285714,1.4285714285714284,3.44,1.61,1.83,145,73,72,50,8,1.96,1.61,0.3499999999999998,126.99999999999996,3.3333333333333326,10,10,0.2857142857142857,0.1428571428571428,0.0,0.4285714285714285,0,0,0.0,True,True,False,False,False,True,False,False,False,Rhombohedral,0,0,0,0,0,1,0,47.4,58.9,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,OER,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_NbRuIrO4,NbRuIrO4,trimetallic_oxide,3,"Ir, Nb, O, Ru",-3.22,0.011,0.73,0.371,0.15,good,2,0.5714285714285714,0.4285714285714286,4,27.714285714285715,2.8228571428571425,101.14285714285714,12.285714285714285,3.4285714285714284,2.571428571428571,3.44,1.6,1.84,146,73,73,77,8,2.2,1.6,0.6000000000000001,138.66666666666666,5.999999999999999,18,7,0.0,0.2857142857142857,0.1428571428571428,0.0,0,0,0.0,False,True,True,True,True,False,False,False,False,Rhombohedral,0,0,0,0,0,1,0,31.3,41.4,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP |
| oxide_Pd2PtO4,Pd2PtO4,bimetallic_oxide,2,"O, Pd, Pt",-3.14,0.05,0.43,0.285,0.232,good,2,0.5714285714285714,0.4285714285714286,3,28.85714285714285,2.92,100.71428571428572,13.428571428571429,3.4285714285714284,4.142857142857142,3.44,2.2,1.2399999999999998,139,73,66,78,8,2.28,2.2,0.0799999999999996,137.66666666666663,9.666666666666664,19,10,0.0,0.2857142857142857,0.1428571428571428,0.0,0,0,0.0,False,True,True,True,False,False,False,False,False,Tetragonal,0,1,0,0,0,0,0,51.7,9.1,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_VMoBiO4,VMoBiO4,trimetallic_oxide,3,"Bi, Mo, O, V",-2.41,0.303,1.43,0.278,0.177,good,2,0.5714285714285714,0.4285714285714286,4,25.71428571428571,2.7957142857142854,101.14285714285714,12.857142857142856,3.2857142857142856,2.571428571428571,3.44,1.63,1.81,143,73,70,83,8,2.16,1.63,0.5300000000000002,138.66666666666666,5.999999999999999,18,10,0.1428571428571428,0.1428571428571428,0.1428571428571428,0.1428571428571428,0,0,0.0,True,True,True,False,True,True,False,False,False,Orthorhombic,0,0,0,1,0,0,0,31.1,30.5,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP |
| oxide_IrBiO2,IrBiO2,bimetallic_oxide,2,"Bi, Ir, O",-3.39,0.069,1.11,0.381,0.233,excellent,3,0.5,0.5,3,44.0,2.775,106.25,14.0,4.0,4.25,3.44,2.02,1.42,143,73,70,83,8,2.2,2.02,0.1800000000000001,139.5,8.5,17,10,0.0,0.0,0.5,0.25,0,0,0.0,False,False,True,True,False,True,False,False,False,Hexagonal,0,0,1,0,0,0,0,7.0,42.6,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_NiRuO2,NiRuO2,bimetallic_oxide,2,"Ni, O, Ru",-3.23,0.168,1.2,0.272,0.241,excellent,3,0.5,0.5,3,22.0,2.7475,101.0,12.5,3.25,3.75,3.44,1.91,1.53,134,73,61,44,8,2.2,1.91,0.2900000000000002,129.0,7.5,15,8,0.25,0.25,0.0,0.0,0,0,0.0,True,True,False,True,False,False,False,False,False,Cubic,1,0,0,0,0,0,0,57.0,53.8,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_CrO2,CrO2,unary_metal_oxide,1,"Cr, O",-2.7,0.363,1.15,0.307,0.382,good,2,0.6666666666666666,0.3333333333333333,2,13.333333333333332,2.8466666666666662,91.33333333333331,12.666666666666666,2.6666666666666665,1.6666666666666663,3.44,1.66,1.78,128,73,55,24,8,1.66,1.66,0.0,128.0,4.999999999999999,5,5,0.3333333333333333,0.0,0.0,0.0,0,0,0.0,True,False,False,False,False,False,False,False,False,Cubic,1,0,0,0,0,0,0,29.4,21.8,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Materials Project, Jain et al., APL Materials 2013",DFT (PBE) with VASP; energies from MP + OC22 |
| oxide_TiFePdWO4,TiFePdWO4,multimetallic_oxide,4,"Fe, O, Pd, Ti, W",-2.76,0.309,1.15,0.208,0.15,good,2,0.5,0.5,5,25.0,2.71125,105.125,11.5,3.375,2.75,3.44,1.54,1.9,147,73,74,74,8,2.36,1.54,0.8199999999999998,137.25,5.5,22,10,0.25,0.125,0.125,0.0,0,0,0.0,True,True,True,True,True,False,False,False,False,Cubic,1,0,0,0,0,0,0,9.2,28.8,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|OER|seawater_splitting,"Rost et al., Nature Commun. 2015 (High Entropy Oxides)","Chanussot et al., ACS Catal. 2022 (OC22)",DFT (PBE); HEOS + configurational entropy |
| oxide_V2CrAgO4,V2CrAgO4,trimetallic_oxide,3,"Ag, Cr, O, V",-2.91,0.276,1.15,0.249,0.175,good,2,0.5,0.5,4,18.625,2.57625,104.0,11.375,3.125,2.625,3.44,1.63,1.81,144,73,71,47,8,1.93,1.63,0.3,135.0,5.25,18,10,0.375,0.125,0.0,0.0,0,0,0.0,True,True,False,True,True,False,False,False,False,Tetragonal,0,1,0,0,0,0,0,37.5,16.9,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP |
| oxide_NbO2,NbO2,unary_metal_oxide,1,"Nb, O",-2.79,0.149,0.89,0.427,0.22,good,2,0.6666666666666666,0.3333333333333333,2,19.0,2.826666666666666,97.33333333333331,12.333333333333332,3.0,1.3333333333333333,3.44,1.6,1.84,146,73,73,41,8,1.6,1.6,0.0,145.99999999999997,4.0,4,4,0.0,0.3333333333333333,0.0,0.0,0,0,0.0,False,True,False,False,True,False,False,False,False,Tetragonal,0,1,0,0,0,0,0,36.6,39.8,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,OER,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Materials Project, Jain et al., APL Materials 2013",DFT (PBE) with VASP; energies from MP + OC22 |
| oxide_TiMnZrAlO4,TiMnZrAlO4,multimetallic_oxide,4,"Al, Mn, O, Ti, Zr",-2.44,0.148,2.13,0.421,0.469,good,2,0.5,0.5,5,16.5,2.47375,105.5,11.5,3.0,1.125,3.44,1.33,2.11,160,73,87,40,8,1.61,1.33,0.28,138.0,2.25,9,5,0.375,0.125,0.0,0.125,0,0,0.0,True,True,False,False,True,True,False,False,False,Tetragonal,0,1,0,0,0,0,0,25.6,42.0,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,screening,"Rost et al., Nature Commun. 2015 (High Entropy Oxides)","Chanussot et al., ACS Catal. 2022 (OC22)",DFT (PBE); HEOS + configurational entropy |
| oxide_CrHfIr2O4,CrHfIr2O4,trimetallic_oxide,3,"Cr, Hf, Ir, O",-3.35,0.072,0.49,0.191,0.395,good,2,0.5,0.5,4,35.25,2.64,106.375,11.5,3.75,2.625,3.44,1.3,2.14,159,73,86,77,8,2.2,1.3,0.9000000000000001,139.75,5.25,14,7,0.125,0.0,0.375,0.0,0,0,0.0,True,False,True,True,False,False,False,False,False,Cubic,1,0,0,0,0,0,0,39.2,5.0,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP |
| oxide_Fe2ZrO4,Fe2ZrO4,bimetallic_oxide,2,"Fe, O, Zr",-2.9,0.061,1.2,0.245,0.287,good,2,0.5714285714285714,0.4285714285714286,3,17.71428571428571,2.6785714285714284,100.57142857142856,12.0,3.0,2.0,3.44,1.33,2.11,160,73,87,40,8,1.83,1.33,0.5,137.33333333333331,4.666666666666666,8,6,0.2857142857142857,0.1428571428571428,0.0,0.0,0,0,0.0,True,True,False,False,True,False,False,False,False,Cubic,1,0,0,0,0,0,0,33.1,46.1,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_TiCuPdAlO4,TiCuPdAlO4,multimetallic_oxide,4,"Al, Cu, O, Pd, Ti",-3.1,0.031,0.99,0.426,0.357,good,2,0.5,0.5,5,17.75,2.62625,102.75,12.75,3.0,2.75,3.44,1.54,1.9,147,73,74,46,8,2.2,1.54,0.6600000000000001,132.5,5.5,22,10,0.375,0.125,0.0,0.125,0,0,0.0,True,True,False,True,True,True,False,False,False,Monoclinic,0,0,0,0,1,0,0,50.6,55.3,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,screening,"Rost et al., Nature Commun. 2015 (High Entropy Oxides)","Chanussot et al., ACS Catal. 2022 (OC22)",DFT (PBE); HEOS + configurational entropy |
| oxide_NbOsO4,NbOsO4,bimetallic_oxide,2,"Nb, O, Os",-3.14,0.271,1.53,0.361,0.23,excellent,3,0.6666666666666666,0.3333333333333333,3,24.83333333333333,2.9266666666666663,95.5,12.833333333333332,3.1666666666666665,1.6666666666666663,3.44,1.6,1.84,146,73,73,76,8,2.2,1.6,0.6000000000000001,140.49999999999997,4.999999999999999,10,6,0.0,0.1666666666666666,0.1666666666666666,0.0,0,0,0.0,False,True,True,False,True,False,False,False,False,Cubic,1,0,0,0,0,0,0,64.4,40.1,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_CuZnSnO4,CuZnSnO4,trimetallic_oxide,3,"Cu, O, Sn, Zn",-2.32,0.227,1.17,0.254,0.228,good,2,0.5714285714285714,0.4285714285714286,4,20.142857142857142,2.7528571428571427,99.85714285714286,14.428571428571429,3.0,4.285714285714285,3.44,1.65,1.79,145,73,72,50,8,1.96,1.65,0.31,135.66666666666666,9.999999999999998,30,10,0.2857142857142857,0.1428571428571428,0.0,0.1428571428571428,0,0,0.0,True,True,False,True,False,True,False,False,False,Triclinic,0,0,0,0,0,0,1,10.6,31.0,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP |
| oxide_ZrW2O4,ZrW2O4,bimetallic_oxide,2,"O, W, Zr",-3.26,0.194,1.46,0.35,0.404,excellent,3,0.5714285714285714,0.4285714285714286,3,31.428571428571427,2.83,104.28571428571428,11.428571428571429,3.571428571428571,1.4285714285714284,3.44,1.33,2.11,160,73,87,74,8,2.36,1.33,1.0299999999999998,145.99999999999997,3.333333333333333,6,4,0.0,0.1428571428571428,0.2857142857142857,0.0,0,0,0.0,False,True,True,False,True,False,False,False,False,Cubic,1,0,0,0,0,0,0,11.5,22.6,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_Mn2ReO4,Mn2ReO4,bimetallic_oxide,2,"Mn, O, Re",-3.46,0.145,1.17,0.285,0.33,excellent,3,0.5714285714285714,0.4285714285714286,3,22.428571428571427,2.68,97.57142857142856,12.142857142857142,3.142857142857143,2.1428571428571423,3.44,1.55,1.89,137,73,64,75,8,1.9,1.55,0.3499999999999998,130.33333333333331,4.999999999999999,10,5,0.2857142857142857,0.0,0.1428571428571428,0.0,0,0,0.0,True,False,True,False,False,False,False,False,False,Rhombohedral,0,0,0,0,0,1,0,33.4,50.6,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_MoAgO2,MoAgO2,bimetallic_oxide,2,"Ag, Mo, O",-2.86,0.222,0.55,0.417,0.272,good,2,0.5,0.5,3,26.25,2.7425,107.25,12.25,3.5,3.75,3.44,1.93,1.51,144,73,71,47,8,2.16,1.93,0.2300000000000002,141.5,7.5,15,10,0.0,0.5,0.0,0.0,0,0,0.0,False,True,False,True,False,False,False,False,False,Hexagonal,0,0,1,0,0,0,0,18.8,8.4,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,OER,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_TiCoO4,TiCoO4,bimetallic_oxide,2,"Co, O, Ti",-2.75,0.244,2.34,0.271,0.305,excellent,3,0.6666666666666666,0.3333333333333333,3,13.5,2.863333333333333,94.0,12.833333333333332,2.6666666666666665,1.4999999999999998,3.44,1.54,1.9,147,73,74,27,8,1.88,1.54,0.3399999999999998,135.99999999999997,4.499999999999999,9,7,0.3333333333333333,0.0,0.0,0.0,0,0,0.0,True,False,False,True,True,False,False,False,False,Monoclinic,0,0,0,0,1,0,0,59.0,51.6,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_NiHfIrO4,NiHfIrO4,trimetallic_oxide,3,"Hf, Ir, Ni, O",-3.14,0.036,1.03,0.38,0.303,good,2,0.5714285714285714,0.4285714285714286,4,29.85714285714285,2.7385714285714284,101.57142857142856,12.428571428571429,3.4285714285714284,2.4285714285714284,3.44,1.3,2.14,159,73,86,77,8,2.2,1.3,0.9000000000000001,139.66666666666663,5.666666666666666,17,8,0.1428571428571428,0.0,0.2857142857142857,0.0,0,0,0.0,True,False,True,True,False,False,False,False,False,Triclinic,0,0,0,0,0,0,1,25.2,25.0,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP |
| oxide_MnReO3,MnReO3,bimetallic_oxide,2,"Mn, O, Re",-2.59,0.333,1.18,0.327,0.296,good,2,0.6,0.4,3,24.8,2.754,96.6,12.4,3.2,2.0,3.44,1.55,1.89,137,73,64,75,8,1.9,1.55,0.3499999999999998,132.0,5.0,10,5,0.2,0.0,0.2,0.0,0,0,0.0,True,False,True,False,False,False,False,False,False,Tetragonal,0,1,0,0,0,0,0,42.0,23.9,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_FeWAl2O4,FeWAl2O4,trimetallic_oxide,3,"Al, Fe, O, W",-2.7,0.007,2.03,0.272,0.321,good,2,0.5,0.5,4,19.75,2.64625,99.125,13.0,3.0,1.25,3.44,1.61,1.83,139,73,66,74,8,2.36,1.61,0.7499999999999998,125.25,2.5,10,6,0.375,0.0,0.125,0.25,0,0,0.0,True,False,True,False,False,True,False,False,False,Cubic,1,0,0,0,0,0,0,32.2,26.6,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP |
| oxide_CrAgAuO4,CrAgAuO4,trimetallic_oxide,3,"Ag, Au, Cr, O",-2.32,0.111,0.93,0.378,0.248,good,2,0.5714285714285714,0.4285714285714286,4,26.0,2.841428571428571,101.14285714285714,13.142857142857142,3.2857142857142856,3.571428571428571,3.44,1.66,1.78,144,73,71,79,8,2.54,1.66,0.8800000000000001,138.66666666666666,8.333333333333332,25,10,0.1428571428571428,0.1428571428571428,0.1428571428571428,0.0,0,0,0.0,True,True,True,True,False,False,False,False,False,Cubic,1,0,0,0,0,0,0,61.7,52.1,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP |
| oxide_FeHfSnO4,FeHfSnO4,trimetallic_oxide,3,"Fe, Hf, O, Sn",-2.2,0.211,1.28,0.295,0.188,good,2,0.5714285714285714,0.4285714285714286,4,25.71428571428571,2.6928571428571426,103.14285714285714,12.857142857142856,3.2857142857142856,2.571428571428571,3.44,1.3,2.14,159,73,86,72,8,1.96,1.3,0.6599999999999999,143.33333333333331,5.999999999999999,18,10,0.1428571428571428,0.1428571428571428,0.1428571428571428,0.1428571428571428,0,0,0.0,True,True,True,False,False,True,False,False,False,Hexagonal,0,0,1,0,0,0,0,38.2,32.3,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP |
| oxide_ZnRhO2,ZnRhO2,bimetallic_oxide,2,"O, Rh, Zn",-2.56,0.539,1.33,0.205,0.263,good,2,0.5,0.5,3,22.75,2.7025,103.5,13.25,3.25,4.5,3.44,1.65,1.79,134,73,61,45,8,2.28,1.65,0.6299999999999999,134.0,9.0,18,10,0.25,0.25,0.0,0.0,0,0,0.0,True,True,False,False,False,False,False,False,False,Orthorhombic,0,0,0,1,0,0,0,41.2,48.9,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_Cr2NbO4,Cr2NbO4,bimetallic_oxide,2,"Cr, Nb, O",-3.23,0.006,1.27,0.272,0.424,excellent,3,0.5714285714285714,0.4285714285714286,3,17.285714285714285,2.668571428571428,99.14285714285714,11.571428571428571,3.0,2.0,3.44,1.6,1.84,146,73,73,41,8,1.66,1.6,0.0599999999999998,134.0,4.666666666666666,9,5,0.2857142857142857,0.1428571428571428,0.0,0.0,0,0,0.0,True,True,False,False,True,False,False,False,False,Hexagonal,0,0,1,0,0,0,0,47.8,28.8,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_FePdOsO4,FePdOsO4,trimetallic_oxide,3,"Fe, O, Os, Pd",-2.93,0.012,0.62,0.239,0.15,good,2,0.5714285714285714,0.4285714285714286,4,25.71428571428571,2.855714285714285,98.57142857142856,12.857142857142856,3.2857142857142856,3.1428571428571423,3.44,1.83,1.61,137,73,64,76,8,2.2,1.83,0.3700000000000001,132.66666666666666,7.333333333333332,22,10,0.1428571428571428,0.1428571428571428,0.1428571428571428,0.0,0,0,0.0,True,True,True,True,False,False,False,False,False,Monoclinic,0,0,0,0,1,0,0,55.1,18.9,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP |
| oxide_ZnTaOsO4,ZnTaOsO4,trimetallic_oxide,3,"O, Os, Ta, Zn",-2.62,0.054,1.01,0.336,0.23,good,2,0.5714285714285714,0.4285714285714286,4,30.142857142857142,2.7299999999999995,101.0,12.714285714285714,3.4285714285714284,2.714285714285714,3.44,1.5,1.94,146,73,73,76,8,2.2,1.5,0.7000000000000002,138.33333333333331,6.333333333333332,19,10,0.1428571428571428,0.0,0.2857142857142857,0.0,0,0,0.0,True,False,True,False,True,False,False,False,False,Orthorhombic,0,0,0,1,0,0,0,47.5,29.2,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP |
| oxide_CoNbO4,CoNbO4,bimetallic_oxide,2,"Co, Nb, O",-2.4,0.15,1.22,0.3,0.39,good,2,0.6666666666666666,0.3333333333333333,3,16.666666666666664,2.873333333333333,93.83333333333331,13.0,2.833333333333333,1.833333333333333,3.44,1.6,1.84,146,73,73,41,8,1.88,1.6,0.2799999999999998,135.49999999999997,5.499999999999999,11,7,0.1666666666666666,0.1666666666666666,0.0,0.0,0,0,0.0,True,True,False,True,True,False,False,False,False,Tetragonal,0,1,0,0,0,0,0,38.8,30.5,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_NbHfLaO4,NbHfLaO4,trimetallic_oxide,3,"Hf, La, Nb, O",-2.12,0.245,0.86,0.3,0.427,good,2,0.5714285714285714,0.4285714285714286,4,28.85714285714285,2.537142857142857,112.0,10.857142857142856,3.571428571428571,1.0,3.44,1.1,2.34,187,73,114,72,8,1.6,1.1,0.5,163.99999999999997,2.333333333333333,7,4,0.0,0.1428571428571428,0.2857142857142857,0.0,0,0,0.1428571428571428,False,True,True,False,True,False,False,False,True,Tetragonal,0,1,0,0,0,0,0,54.1,38.0,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP |
| oxide_Ti2VO4,Ti2VO4,bimetallic_oxide,2,"O, Ti, V",-3.0,0.165,2.34,0.348,0.417,excellent,3,0.5714285714285714,0.4285714285714286,3,14.142857142857142,2.6385714285714283,102.85714285714286,11.0,2.8571428571428568,1.0,3.44,1.54,1.9,147,73,74,23,8,1.63,1.54,0.0899999999999998,142.66666666666666,2.333333333333333,5,3,0.4285714285714285,0.0,0.0,0.0,0,0,0.0,True,False,False,False,True,False,False,False,False,Triclinic,0,0,0,0,0,0,1,69.1,29.8,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_TiMnMoO4,TiMnMoO4,trimetallic_oxide,3,"Mn, Mo, O, Ti",-2.48,0.065,1.69,0.405,0.352,good,2,0.5714285714285714,0.4285714285714286,4,17.285714285714285,2.7157142857142853,100.71428571428572,11.571428571428571,3.0,1.714285714285714,3.44,1.54,1.9,147,73,74,42,8,2.16,1.54,0.6200000000000001,137.66666666666666,3.999999999999999,12,5,0.2857142857142857,0.1428571428571428,0.0,0.0,0,0,0.0,True,True,False,False,True,False,False,False,False,Hexagonal,0,0,1,0,0,0,0,38.3,39.5,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,screening,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP |
| oxide_TiIrPtO4,TiIrPtO4,trimetallic_oxide,3,"Ir, O, Pt, Ti",-3.03,0.53,0.91,0.342,0.406,good,2,0.5714285714285714,0.4285714285714286,4,29.857142857142858,2.8257142857142856,102.0,12.428571428571429,3.4285714285714284,2.571428571428571,3.44,1.54,1.9,147,73,74,78,8,2.28,1.54,0.7399999999999998,140.66666666666666,5.999999999999999,18,9,0.1428571428571428,0.0,0.2857142857142857,0.0,0,0,0.0,True,False,True,True,True,False,False,False,False,Cubic,1,0,0,0,0,0,0,36.3,5.4,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP |
| oxide_Ta2OsO4,Ta2OsO4,bimetallic_oxide,2,"O, Os, Ta",-3.29,0.004,1.21,0.308,0.274,excellent,3,0.5714285714285714,0.4285714285714286,3,36.285714285714285,2.708571428571428,102.71428571428572,11.714285714285714,3.714285714285714,1.7142857142857142,3.44,1.5,1.94,146,73,73,76,8,2.2,1.5,0.7000000000000002,142.33333333333331,4.0,9,6,0.0,0.0,0.4285714285714285,0.0,0,0,0.0,False,False,True,False,True,False,False,False,False,Tetragonal,0,1,0,0,0,0,0,15.1,30.3,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_NbReLa2O4,NbReLa2O4,trimetallic_oxide,3,"La, Nb, O, Re",-2.59,0.261,1.03,0.438,0.393,good,2,0.5,0.5,4,32.75,2.4325,118.625,10.25,3.875,1.375,3.44,1.1,2.34,187,73,114,75,8,1.9,1.1,0.7999999999999998,164.25,2.75,10,5,0.0,0.125,0.375,0.0,0,0,0.25,False,True,True,False,True,False,False,False,True,Cubic,1,0,0,0,0,0,0,47.7,14.0,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,screening,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP |
| oxide_ZrIrSnO4,ZrIrSnO4,trimetallic_oxide,3,"Ir, O, Sn, Zr",-2.13,0.335,0.84,0.403,0.201,good,2,0.5714285714285714,0.4285714285714286,4,28.428571428571427,2.75,104.71428571428572,13.0,3.4285714285714284,2.714285714285714,3.44,1.33,2.11,160,73,87,77,8,2.2,1.33,0.8700000000000001,146.99999999999997,6.333333333333332,19,10,0.0,0.2857142857142857,0.1428571428571428,0.1428571428571428,0,0,0.0,False,True,True,True,True,True,False,False,False,Orthorhombic,0,0,0,1,0,0,0,51.9,22.6,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,OER,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP |
| oxide_VHf2O4,VHf2O4,bimetallic_oxide,2,"Hf, O, V",-2.36,0.151,0.85,0.226,0.291,good,2,0.5714285714285714,0.4285714285714286,3,28.428571428571427,2.57,106.28571428571428,11.0,3.4285714285714284,1.0,3.44,1.3,2.14,159,73,86,72,8,1.63,1.3,0.3299999999999998,150.66666666666666,2.333333333333333,5,3,0.1428571428571428,0.0,0.2857142857142857,0.0,0,0,0.0,True,False,True,False,True,False,False,False,False,Triclinic,0,0,0,0,0,0,1,20.1,17.6,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_MnPdBi2O4,MnPdBi2O4,trimetallic_oxide,3,"Bi, Mn, O, Pd",-2.95,0.117,1.21,0.357,0.291,good,2,0.5,0.5,4,33.625,2.69375,105.25,13.875,3.625,4.375,3.44,1.55,1.89,143,73,70,83,8,2.2,1.55,0.6500000000000001,137.5,8.75,25,10,0.125,0.125,0.25,0.25,0,0,0.0,True,True,True,True,False,True,False,False,False,Orthorhombic,0,0,0,1,0,0,0,43.9,21.0,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP |
| oxide_CrRhOsO4,CrRhOsO4,trimetallic_oxide,3,"Cr, O, Os, Rh",-3.55,0.042,1.13,0.217,0.25,excellent,3,0.5714285714285714,0.4285714285714286,4,25.285714285714285,2.8428571428571425,98.42857142857144,12.428571428571429,3.2857142857142856,2.714285714285714,3.44,1.66,1.78,135,73,62,76,8,2.28,1.66,0.6199999999999999,132.33333333333331,6.333333333333332,19,8,0.1428571428571428,0.1428571428571428,0.1428571428571428,0.0,0,0,0.0,True,True,True,False,False,False,False,False,False,Cubic,1,0,0,0,0,0,0,46.5,28.9,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP |
| oxide_PtAl2O4,PtAl2O4,bimetallic_oxide,2,"Al, O, Pt",-2.61,0.278,1.18,0.172,0.351,good,2,0.5714285714285714,0.4285714285714286,3,19.428571428571427,2.751428571428572,95.28571428571428,14.285714285714285,2.8571428571428568,1.2857142857142856,3.44,1.61,1.83,139,73,66,78,8,2.28,1.61,0.6699999999999997,125.0,3.0,9,9,0.2857142857142857,0.0,0.1428571428571428,0.2857142857142857,0,0,0.0,True,False,True,True,False,True,False,False,False,Orthorhombic,0,0,0,1,0,0,0,31.7,38.2,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_VAlO3,VAlO3,bimetallic_oxide,2,"Al, O, V",-2.8,0.009,2.38,0.275,0.236,excellent,3,0.6,0.4,3,12.0,2.712,94.2,13.2,2.6,0.6000000000000001,3.44,1.61,1.83,134,73,61,23,8,1.63,1.61,0.0199999999999997,126.0,1.5000000000000002,3,3,0.4,0.0,0.0,0.2,0,0,0.0,True,False,False,False,True,True,False,False,False,Hexagonal,0,0,1,0,0,0,0,36.4,38.3,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_Ti2ZrO4,Ti2ZrO4,bimetallic_oxide,2,"O, Ti, Zr",-2.65,0.05,2.1,0.481,0.366,good,2,0.5714285714285714,0.4285714285714286,3,16.57142857142857,2.5957142857142856,106.57142857142856,10.857142857142856,3.0,0.8571428571428571,3.44,1.33,2.11,160,73,87,40,8,1.54,1.33,0.2099999999999999,151.33333333333331,2.0,4,2,0.2857142857142857,0.1428571428571428,0.0,0.0,0,0,0.0,True,True,False,False,True,False,False,False,False,Cubic,1,0,0,0,0,0,0,47.7,37.8,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,screening,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_Bi2CeO4,Bi2CeO4,bimetallic_oxide,2,"Bi, Ce, O",-3.15,0.112,0.72,0.334,0.261,good,2,0.5714285714285714,0.4285714285714286,3,36.57142857142857,2.7028571428571424,108.57142857142856,13.857142857142856,3.714285714285714,3.0,3.44,1.12,2.32,182,73,109,83,8,2.02,1.12,0.8999999999999999,155.99999999999997,6.999999999999998,11,10,0.0,0.0,0.4285714285714285,0.2857142857142857,0,0,0.1428571428571428,False,False,True,False,False,True,False,False,True,Monoclinic,0,0,0,0,1,0,0,20.7,33.2,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_VMnZnWO4,VMnZnWO4,multimetallic_oxide,4,"Mn, O, V, W, Zn",-3.13,0.323,1.53,0.267,0.312,excellent,3,0.5,0.5,5,23.0,2.61875,103.25,11.75,3.25,2.75,3.44,1.55,1.89,139,73,66,74,8,2.36,1.55,0.8099999999999998,133.5,5.5,22,10,0.375,0.0,0.125,0.0,0,0,0.0,True,False,True,False,True,False,False,False,False,Rhombohedral,0,0,0,0,0,1,0,33.9,36.1,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|seawater_splitting,"Rost et al., Nature Commun. 2015 (High Entropy Oxides)","Chanussot et al., ACS Catal. 2022 (OC22)",DFT (PBE); HEOS + configurational entropy |
| oxide_TiSnO4,TiSnO4,bimetallic_oxide,2,"O, Sn, Ti",-2.68,0.035,1.45,0.343,0.275,good,2,0.6666666666666666,0.3333333333333333,3,17.333333333333332,2.8766666666666665,97.33333333333331,13.666666666666666,2.833333333333333,2.0,3.44,1.54,1.9,147,73,74,50,8,1.96,1.54,0.4199999999999999,145.99999999999997,5.999999999999999,12,10,0.1666666666666666,0.1666666666666666,0.0,0.1666666666666666,0,0,0.0,True,True,False,False,True,True,False,False,False,Triclinic,0,0,0,0,0,0,1,37.4,32.6,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_RhAlO2,RhAlO2,bimetallic_oxide,2,"Al, O, Rh",-2.86,0.049,1.48,0.321,0.365,good,2,0.5,0.5,3,18.5,2.6925,99.5,13.5,3.0,2.0,3.44,1.61,1.83,134,73,61,45,8,2.28,1.61,0.6699999999999997,126.0,4.0,8,8,0.25,0.25,0.0,0.25,0,0,0.0,True,True,False,False,False,True,False,False,False,Hexagonal,0,0,1,0,0,0,0,35.0,37.7,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_Zn2RhOsO4,Zn2RhOsO4,trimetallic_oxide,3,"O, Os, Rh, Zn",-2.4,0.005,1.22,0.376,0.196,good,2,0.5,0.5,4,26.625,2.6925,103.625,13.125,3.375,4.25,3.44,1.65,1.79,135,73,62,76,8,2.28,1.65,0.6299999999999999,134.25,8.5,24,10,0.25,0.125,0.125,0.0,0,0,0.0,True,True,True,False,False,False,False,False,False,Rhombohedral,0,0,0,0,0,1,0,5.0,16.7,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP |
| oxide_MnRuSn2O4,MnRuSn2O4,trimetallic_oxide,3,"Mn, O, Ru, Sn",-3.05,0.412,0.26,0.29,0.378,good,2,0.5,0.5,4,25.125,2.67875,105.375,13.375,3.375,4.0,3.44,1.55,1.89,145,73,72,50,8,2.2,1.55,0.6500000000000001,137.75,8.0,22,10,0.125,0.375,0.0,0.25,0,0,0.0,True,True,False,False,False,True,False,False,False,Tetragonal,0,1,0,0,0,0,0,25.1,47.7,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP |
| oxide_MnZrO2,MnZrO2,bimetallic_oxide,2,"Mn, O, Zr",-2.64,0.127,1.99,0.287,0.237,good,2,0.5,0.5,3,20.25,2.44,108.25,10.75,3.25,1.75,3.44,1.33,2.11,160,73,87,40,8,1.55,1.33,0.2199999999999999,143.5,3.5,7,5,0.25,0.25,0.0,0.0,0,0,0.0,True,True,False,False,True,False,False,False,False,Tetragonal,0,1,0,0,0,0,0,28.1,20.3,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_Mn2ReIrO4,Mn2ReIrO4,trimetallic_oxide,3,"Ir, Mn, O, Re",-3.04,0.03,1.6,0.335,0.339,excellent,3,0.5,0.5,4,29.25,2.62,102.375,11.75,3.5,2.75,3.44,1.55,1.89,137,73,64,77,8,2.2,1.55,0.6500000000000001,131.75,5.5,17,7,0.25,0.0,0.25,0.0,0,0,0.0,True,False,True,True,False,False,False,False,False,Orthorhombic,0,0,0,1,0,0,0,51.3,5.0,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP |
| oxide_ZnRhO4,ZnRhO4,bimetallic_oxide,2,"O, Rh, Zn",-2.94,0.144,1.02,0.235,0.232,good,2,0.6666666666666666,0.3333333333333333,3,17.833333333333332,2.948333333333333,93.33333333333331,14.166666666666666,2.833333333333333,3.0,3.44,1.65,1.79,134,73,61,45,8,2.28,1.65,0.6299999999999999,133.99999999999997,8.999999999999998,18,10,0.1666666666666666,0.1666666666666666,0.0,0.0,0,0,0.0,True,True,False,False,False,False,False,False,False,Monoclinic,0,0,0,0,1,0,0,26.4,5.0,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_CoCuHf2O4,CoCuHf2O4,trimetallic_oxide,3,"Co, Cu, Hf, O",-2.1,0.113,0.87,0.297,0.287,good,2,0.5,0.5,4,29.0,2.5175,107.875,11.5,3.5,2.625,3.44,1.3,2.14,159,73,86,72,8,1.9,1.3,0.5999999999999999,142.75,5.25,19,10,0.25,0.0,0.25,0.0,0,0,0.0,True,False,True,True,False,False,False,False,False,Cubic,1,0,0,0,0,0,0,41.7,24.8,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP |
| oxide_NbWBi2O4,NbWBi2O4,trimetallic_oxide,3,"Bi, Nb, O, W",-2.89,0.078,0.82,0.32,0.287,good,2,0.5,0.5,4,39.125,2.72,107.875,13.125,3.875,3.5,3.44,1.6,1.84,146,73,73,83,8,2.36,1.6,0.7599999999999998,142.75,7.0,18,10,0.0,0.125,0.375,0.25,0,0,0.0,False,True,True,False,True,True,False,False,False,Cubic,1,0,0,0,0,0,0,50.6,31.5,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP |
| oxide_Mn3O4,Mn3O4,unary_metal_oxide,1,"Mn, O",-2.73,0.185,1.93,0.39,0.273,good,2,0.5714285714285714,0.4285714285714286,2,15.285714285714285,2.63,96.14285714285714,12.142857142857142,2.8571428571428568,2.142857142857143,3.44,1.55,1.89,127,73,54,25,8,1.55,1.55,0.0,127.0,4.999999999999999,5,5,0.4285714285714285,0.0,0.0,0.0,0,0,0.0,True,False,False,False,False,False,False,False,False,Rhombohedral,0,0,0,0,0,1,0,42.4,22.8,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Materials Project, Jain et al., APL Materials 2013",DFT (PBE) with VASP; energies from MP + OC22 |
| oxide_ZnIrO4,ZnIrO4,bimetallic_oxide,2,"Ir, O, Zn",-3.05,0.009,0.87,0.289,0.354,good,2,0.6666666666666666,0.3333333333333333,3,23.166666666666664,2.935,93.66666666666666,14.166666666666666,3.0,2.833333333333333,3.44,1.65,1.79,136,73,63,77,8,2.2,1.65,0.5500000000000003,134.99999999999997,8.499999999999998,17,10,0.1666666666666666,0.0,0.1666666666666666,0.0,0,0,0.0,True,False,True,True,False,False,False,False,False,Cubic,1,0,0,0,0,0,0,34.9,51.5,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_Fe2ZnZrO4,Fe2ZnZrO4,trimetallic_oxide,3,"Fe, O, Zn, Zr",-2.33,0.086,1.61,0.186,0.232,good,2,0.5,0.5,4,19.25,2.55,104.75,12.0,3.125,3.0,3.44,1.33,2.11,160,73,87,40,8,1.83,1.33,0.5,136.5,6.0,18,10,0.375,0.125,0.0,0.0,0,0,0.0,True,True,False,False,True,False,False,False,False,Monoclinic,0,0,0,0,1,0,0,61.0,31.8,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP |
| oxide_Cr2PdHfO4,Cr2PdHfO4,trimetallic_oxide,3,"Cr, Hf, O, Pd",-2.05,0.049,1.12,0.381,0.404,good,2,0.5,0.5,4,24.75,2.5725,105.5,11.25,3.375,2.75,3.44,1.3,2.14,159,73,86,72,8,2.2,1.3,0.9000000000000001,138.0,5.5,17,10,0.25,0.125,0.125,0.0,0,0,0.0,True,True,True,True,False,False,False,False,False,Hexagonal,0,0,1,0,0,0,0,60.5,8.9,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP |
| oxide_NiOsO3,NiOsO3,bimetallic_oxide,2,"Ni, O, Os",-3.48,0.166,1.19,0.372,0.336,excellent,3,0.6,0.4,3,25.6,2.886,95.6,13.2,3.2,2.8000000000000003,3.44,1.91,1.53,135,73,62,76,8,2.2,1.91,0.2900000000000002,129.5,7.0,14,8,0.2,0.0,0.2,0.0,0,0,0.0,True,False,True,True,False,False,False,False,False,Cubic,1,0,0,0,0,0,0,52.3,23.8,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_RhWO2,RhWO2,bimetallic_oxide,2,"O, Rh, W",-2.95,0.203,0.79,0.177,0.15,good,2,0.5,0.5,3,33.75,2.88,104.75,11.75,3.75,3.0,3.44,2.28,1.16,139,73,66,74,8,2.36,2.28,0.08,136.5,6.0,12,8,0.0,0.25,0.25,0.0,0,0,0.0,False,True,True,False,False,False,False,False,False,Orthorhombic,0,0,0,1,0,0,0,50.9,55.0,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_Mo2O3,Mo2O3,unary_metal_oxide,1,"Mo, O",-3.28,0.273,0.96,0.529,0.236,excellent,3,0.6,0.4,2,21.6,2.928,99.4,12.0,3.2,2.0,3.44,2.16,1.2799999999999998,139,73,66,42,8,2.16,2.16,0.0,139.0,5.0,5,5,0.0,0.4,0.0,0.0,0,0,0.0,False,True,False,False,False,False,False,False,False,Cubic,1,0,0,0,0,0,0,45.0,32.8,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,OER,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Materials Project, Jain et al., APL Materials 2013",DFT (PBE) with VASP; energies from MP + OC22 |
| oxide_MnZnAgO4,MnZnAgO4,trimetallic_oxide,3,"Ag, Mn, O, Zn",-2.37,0.045,1.66,0.238,0.329,good,2,0.5714285714285714,0.4285714285714286,4,19.142857142857142,2.6985714285714284,99.57142857142856,13.428571428571429,3.0,3.571428571428571,3.44,1.55,1.89,144,73,71,47,8,1.93,1.55,0.3799999999999999,135.0,8.333333333333332,25,10,0.2857142857142857,0.1428571428571428,0.0,0.0,0,0,0.0,True,True,False,True,False,False,False,False,False,Cubic,1,0,0,0,0,0,0,58.2,21.1,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP |
| oxide_WAlO2,WAlO2,bimetallic_oxide,2,"Al, O, W",-3.03,0.599,1.54,0.393,0.478,excellent,3,0.5,0.5,3,25.75,2.7125,100.75,12.75,3.25,1.0,3.44,1.61,1.83,139,73,66,74,8,2.36,1.61,0.7499999999999998,128.5,2.0,4,4,0.25,0.0,0.25,0.25,0,0,0.0,True,False,True,False,False,True,False,False,False,Triclinic,0,0,0,0,0,0,1,37.8,30.9,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_RhWO4,RhWO4,bimetallic_oxide,2,"O, Rh, W",-2.89,0.117,0.87,0.369,0.255,good,2,0.6666666666666666,0.3333333333333333,3,25.166666666666664,3.0666666666666664,94.16666666666666,13.166666666666666,3.1666666666666665,2.0,3.44,2.28,1.16,139,73,66,74,8,2.36,2.28,0.08,136.49999999999997,5.999999999999999,12,8,0.0,0.1666666666666666,0.1666666666666666,0.0,0,0,0.0,False,True,True,False,False,False,False,False,False,Cubic,1,0,0,0,0,0,0,62.9,13.9,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_NiRhOs2O4,NiRhOs2O4,trimetallic_oxide,3,"Ni, O, Os, Rh",-2.79,0.044,0.0,0.325,0.29,good,2,0.5,0.5,4,32.125,2.79375,102.5,12.375,3.625,3.5,3.44,1.91,1.53,135,73,62,76,8,2.28,1.91,0.3699999999999999,132.0,7.0,22,8,0.125,0.125,0.25,0.0,0,0,0.0,True,True,True,True,False,False,False,False,False,Tetragonal,0,1,0,0,0,0,0,15.5,9.0,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP |
| oxide_CrCe2O4,CrCe2O4,bimetallic_oxide,2,"Ce, Cr, O",-2.58,0.494,1.95,0.319,0.43,good,2,0.5714285714285714,0.4285714285714286,3,24.57142857142857,2.5228571428571427,112.0,10.857142857142856,3.4285714285714284,1.0,3.44,1.12,2.32,182,73,109,58,8,1.66,1.12,0.5399999999999998,164.0,2.333333333333333,6,5,0.1428571428571428,0.0,0.2857142857142857,0.0,0,0,0.2857142857142857,True,False,True,False,False,False,False,False,True,Cubic,1,0,0,0,0,0,0,41.5,32.1,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_FeRuRe2O4,FeRuRe2O4,trimetallic_oxide,3,"Fe, O, Re, Ru",-3.23,0.168,0.89,0.438,0.15,good,2,0.5,0.5,4,31.5,2.69875,103.25,11.75,3.625,2.875,3.44,1.83,1.61,137,73,64,75,8,2.2,1.83,0.3700000000000001,133.5,5.75,18,7,0.125,0.125,0.25,0.0,0,0,0.0,True,True,True,False,False,False,False,False,False,Rhombohedral,0,0,0,0,0,1,0,44.2,37.7,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,OER,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP |
| oxide_Nb2AgReO4,Nb2AgReO4,trimetallic_oxide,3,"Ag, Nb, O, Re",-2.24,0.002,0.57,0.391,0.181,good,2,0.5,0.5,4,29.5,2.59875,108.125,11.5,3.625,2.875,3.44,1.6,1.84,146,73,73,75,8,1.93,1.6,0.3299999999999998,143.25,5.75,19,10,0.0,0.375,0.125,0.0,0,0,0.0,False,True,True,True,True,False,False,False,False,Monoclinic,0,0,0,0,1,0,0,40.5,23.0,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP |
| oxide_AgTaO4,AgTaO4,bimetallic_oxide,2,"Ag, O, Ta",-3.13,0.014,0.8,0.34,0.206,good,2,0.6666666666666666,0.3333333333333333,3,25.33333333333333,2.865,97.0,13.333333333333332,3.1666666666666665,2.1666666666666665,3.44,1.5,1.94,146,73,73,73,8,1.93,1.5,0.4299999999999999,144.99999999999997,6.499999999999999,13,10,0.0,0.1666666666666666,0.1666666666666666,0.0,0,0,0.0,False,True,True,True,True,False,False,False,False,Orthorhombic,0,0,0,1,0,0,0,51.3,21.3,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_TiVPt2O4,TiVPt2O4,trimetallic_oxide,3,"O, Pt, Ti, V",-3.03,0.139,1.4,0.213,0.325,good,2,0.5,0.5,4,29.125,2.68625,106.375,11.625,3.5,2.875,3.44,1.54,1.9,147,73,74,78,8,2.28,1.54,0.7399999999999998,139.75,5.75,14,9,0.25,0.0,0.25,0.0,0,0,0.0,True,False,True,True,True,False,False,False,False,Orthorhombic,0,0,0,1,0,0,0,29.8,27.6,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP |
| oxide_TiZnZrPdO4,TiZnZrPdO4,multimetallic_oxide,4,"O, Pd, Ti, Zn, Zr",-2.63,0.129,1.19,0.052,0.347,good,2,0.5,0.5,5,21.25,2.56,108.75,11.75,3.25,3.0,3.44,1.33,2.11,160,73,87,46,8,2.2,1.33,0.8700000000000001,144.5,6.0,24,10,0.25,0.25,0.0,0.0,0,0,0.0,True,True,False,True,True,False,False,False,False,Rhombohedral,0,0,0,0,0,1,0,38.2,21.3,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|seawater_splitting,"Rost et al., Nature Commun. 2015 (High Entropy Oxides)","Chanussot et al., ACS Catal. 2022 (OC22)",DFT (PBE); HEOS + configurational entropy |
| oxide_RuAu2O4,RuAu2O4,bimetallic_oxide,2,"Au, O, Ru",-3.62,0.089,0.47,0.218,0.222,excellent,3,0.5714285714285714,0.4285714285714286,3,33.42857142857142,3.0057142857142853,102.0,13.428571428571429,3.571428571428571,3.8571428571428568,3.44,2.2,1.2399999999999998,144,73,71,79,8,2.54,2.2,0.3399999999999998,140.66666666666666,8.999999999999998,17,10,0.0,0.1428571428571428,0.2857142857142857,0.0,0,0,0.0,False,True,True,True,False,False,False,False,False,Hexagonal,0,0,1,0,0,0,0,56.3,5.0,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_Ti2HfLaO4,Ti2HfLaO4,trimetallic_oxide,3,"Hf, La, O, Ti",-3.33,0.122,1.82,0.489,0.37,excellent,3,0.5,0.5,4,25.625,2.405,116.5,9.875,3.5,0.875,3.44,1.1,2.34,187,73,114,72,8,1.54,1.1,0.4399999999999999,160.0,1.75,5,2,0.25,0.0,0.25,0.0,0,0,0.125,True,False,True,False,True,False,False,False,True,Monoclinic,0,0,0,0,1,0,0,41.2,35.9,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,screening,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP |
| oxide_CuWOs2O4,CuWOs2O4,trimetallic_oxide,3,"Cu, O, Os, W",-2.88,0.417,0.92,0.356,0.299,good,2,0.5,0.5,4,35.875,2.8025,103.625,12.125,3.75,3.25,3.44,1.9,1.54,139,73,66,76,8,2.36,1.9,0.4599999999999999,134.25,6.5,20,10,0.125,0.0,0.375,0.0,0,0,0.0,True,False,True,True,False,False,False,False,False,Cubic,1,0,0,0,0,0,0,52.3,48.4,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP |
| oxide_CoO,CoO,unary_metal_oxide,1,"Co, O",-2.38,0.14,0.45,0.362,0.247,good,2,0.5,0.5,2,17.5,2.66,99.0,12.5,3.0,3.5,3.44,1.88,1.56,125,73,52,27,8,1.88,1.88,0.0,125.0,7.0,7,7,0.5,0.0,0.0,0.0,0,0,0.0,True,False,False,True,False,False,False,False,False,Hexagonal,0,0,1,0,0,0,0,38.6,29.6,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Materials Project, Jain et al., APL Materials 2013",DFT (PBE) with VASP; energies from MP + OC22 |
| oxide_VMoHfO4,VMoHfO4,trimetallic_oxide,3,"Hf, Mo, O, V",-2.09,0.072,0.74,0.506,0.352,good,2,0.5714285714285714,0.4285714285714286,4,24.142857142857142,2.6928571428571426,103.42857142857144,11.285714285714285,3.2857142857142856,1.4285714285714284,3.44,1.3,2.14,159,73,86,72,8,2.16,1.3,0.8600000000000001,144.0,3.333333333333333,10,5,0.1428571428571428,0.1428571428571428,0.1428571428571428,0.0,0,0,0.0,True,True,True,False,True,False,False,False,False,Rhombohedral,0,0,0,0,0,1,0,45.3,34.8,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,screening,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP |
| oxide_CoRuO3,CoRuO3,bimetallic_oxide,2,"Co, O, Ru",-2.94,0.13,1.31,0.324,0.227,good,2,0.6,0.4,3,19.0,2.88,95.6,13.0,3.0,2.8000000000000003,3.44,1.88,1.56,134,73,61,44,8,2.2,1.88,0.3200000000000003,129.5,7.0,14,7,0.2,0.2,0.0,0.0,0,0,0.0,True,True,False,True,False,False,False,False,False,Cubic,1,0,0,0,0,0,0,39.8,49.5,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_NiZnO2,NiZnO2,bimetallic_oxide,2,"Ni, O, Zn",-2.76,0.083,0.88,0.212,0.246,good,2,0.5,0.5,3,18.5,2.61,101.0,13.5,3.0,4.5,3.44,1.65,1.79,134,73,61,30,8,1.91,1.65,0.26,129.0,9.0,18,10,0.5,0.0,0.0,0.0,0,0,0.0,True,False,False,True,False,False,False,False,False,Cubic,1,0,0,0,0,0,0,53.6,31.5,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_Ni2OsAuO4,Ni2OsAuO4,trimetallic_oxide,3,"Au, Ni, O, Os",-2.81,0.145,1.53,0.409,0.359,good,2,0.5,0.5,4,30.375,2.79,102.375,12.875,3.5,4.0,3.44,1.91,1.53,144,73,71,79,8,2.54,1.91,0.6300000000000001,131.75,8.0,24,10,0.25,0.0,0.25,0.0,0,0,0.0,True,False,True,True,False,False,False,False,False,Cubic,1,0,0,0,0,0,0,22.5,31.0,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,screening,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP |
| oxide_Mn2CoO4,Mn2CoO4,bimetallic_oxide,2,"Co, Mn, O",-2.73,0.429,1.3,0.217,0.209,good,2,0.5714285714285714,0.4285714285714286,3,15.57142857142857,2.677142857142857,95.85714285714286,12.428571428571429,2.8571428571428568,2.4285714285714284,3.44,1.55,1.89,127,73,54,27,8,1.88,1.55,0.3299999999999998,126.33333333333331,5.666666666666666,12,7,0.4285714285714285,0.0,0.0,0.0,0,0,0.0,True,False,False,True,False,False,False,False,False,Tetragonal,0,1,0,0,0,0,0,70.1,29.7,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_AlLaO2,AlLaO2,bimetallic_oxide,2,"Al, La, O",-2.45,0.008,2.6,0.394,0.517,excellent,3,0.5,0.5,3,21.5,2.3975,112.75,12.0,3.25,0.25,3.44,1.1,2.34,187,73,114,57,8,1.61,1.1,0.51,152.5,0.5,1,1,0.25,0.0,0.25,0.25,0,0,0.25,True,False,True,False,False,True,False,False,True,Cubic,1,0,0,0,0,0,0,60.2,24.3,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_CuAg2O4,CuAg2O4,bimetallic_oxide,2,"Ag, Cu, O",-3.14,0.098,0.77,0.292,0.259,good,2,0.5714285714285714,0.4285714285714286,3,22.14285714285714,2.7885714285714283,101.14285714285714,13.857142857142856,3.1428571428571423,4.285714285714285,3.44,1.9,1.54,144,73,71,47,8,1.93,1.9,0.03,138.66666666666666,9.999999999999998,20,10,0.1428571428571428,0.2857142857142857,0.0,0.0,0,0,0.0,True,True,False,True,False,False,False,False,False,Monoclinic,0,0,0,0,1,0,0,27.1,48.7,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_TaPtO2,TaPtO2,bimetallic_oxide,2,"O, Pt, Ta",-3.85,0.092,0.45,0.372,0.318,excellent,3,0.5,0.5,3,41.75,2.665,107.75,11.75,4.0,3.0,3.44,1.5,1.94,146,73,73,78,8,2.28,1.5,0.7799999999999998,142.5,6.0,12,9,0.0,0.0,0.5,0.0,0,0,0.0,False,False,True,True,True,False,False,False,False,Monoclinic,0,0,0,0,1,0,0,39.2,56.7,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_ZrWO4,ZrWO4,bimetallic_oxide,2,"O, W, Zr",-2.46,0.222,1.17,0.468,0.364,good,2,0.6666666666666666,0.3333333333333333,3,24.33333333333333,2.908333333333333,98.5,12.333333333333332,3.1666666666666665,1.0,3.44,1.33,2.11,160,73,87,74,8,2.36,1.33,1.0299999999999998,149.49999999999997,3.0,6,4,0.0,0.1666666666666666,0.1666666666666666,0.0,0,0,0.0,False,True,True,False,True,False,False,False,False,Cubic,1,0,0,0,0,0,0,33.4,22.3,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,screening,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_Ag3O4,Ag3O4,unary_metal_oxide,1,"Ag, O",-2.54,0.331,1.21,0.265,0.243,good,2,0.5714285714285714,0.4285714285714286,2,24.714285714285715,2.7928571428571427,103.42857142857142,13.857142857142858,3.2857142857142856,4.285714285714286,3.44,1.93,1.51,144,73,71,47,8,1.93,1.93,0.0,143.99999999999997,9.999999999999998,10,10,0.0,0.4285714285714285,0.0,0.0,0,0,0.0,False,True,False,True,False,False,False,False,False,Hexagonal,0,0,1,0,0,0,0,33.8,24.5,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Materials Project, Jain et al., APL Materials 2013",DFT (PBE) with VASP; energies from MP + OC22 |
| oxide_MoWOsO4,MoWOsO4,trimetallic_oxide,3,"Mo, O, Os, W",-3.8,0.068,0.85,0.281,0.268,excellent,3,0.5714285714285714,0.4285714285714286,4,32.0,2.9257142857142853,100.71428571428572,12.0,3.571428571428571,2.142857142857143,3.44,2.16,1.2799999999999998,139,73,66,76,8,2.36,2.16,0.1999999999999997,137.66666666666666,4.999999999999999,15,6,0.0,0.1428571428571428,0.2857142857142857,0.0,0,0,0.0,False,True,True,False,False,False,False,False,False,Orthorhombic,0,0,0,1,0,0,0,30.3,41.1,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP |
| oxide_CuRhO4,CuRhO4,bimetallic_oxide,2,"Cu, O, Rh",-2.71,0.049,0.95,0.28,0.317,good,2,0.6666666666666666,0.3333333333333333,3,17.666666666666664,2.99,92.33333333333331,14.0,2.833333333333333,3.0,3.44,1.9,1.54,134,73,61,45,8,2.28,1.9,0.3799999999999999,130.99999999999997,8.999999999999998,18,10,0.1666666666666666,0.1666666666666666,0.0,0.0,0,0,0.0,True,True,False,True,False,False,False,False,False,Rhombohedral,0,0,0,0,0,1,0,46.5,34.4,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_CuRuSnO4,CuRuSnO4,trimetallic_oxide,3,"Cu, O, Ru, Sn",-2.53,0.275,1.04,0.317,0.236,good,2,0.5714285714285714,0.4285714285714286,4,22.142857142857142,2.831428571428571,99.85714285714286,13.857142857142856,3.1428571428571423,3.8571428571428568,3.44,1.9,1.54,145,73,72,50,8,2.2,1.9,0.3000000000000002,135.66666666666666,8.999999999999998,27,10,0.1428571428571428,0.2857142857142857,0.0,0.1428571428571428,0,0,0.0,True,True,False,True,False,True,False,False,False,Cubic,1,0,0,0,0,0,0,52.3,17.2,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP |
| oxide_ZnMoIrO4,ZnMoIrO4,trimetallic_oxide,3,"Ir, Mo, O, Zn",-2.97,0.24,1.19,0.176,0.366,good,2,0.5714285714285714,0.4285714285714286,4,25.857142857142858,2.824285714285714,100.14285714285714,13.0,3.2857142857142856,3.1428571428571423,3.44,1.65,1.79,139,73,66,77,8,2.2,1.65,0.5500000000000003,136.33333333333331,7.333333333333332,22,10,0.1428571428571428,0.1428571428571428,0.1428571428571428,0.0,0,0,0.0,True,True,True,True,False,False,False,False,False,Tetragonal,0,1,0,0,0,0,0,32.5,16.1,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP |
| oxide_CuSnO4,CuSnO4,bimetallic_oxide,2,"Cu, O, Sn",-2.83,0.151,1.27,0.256,0.259,good,2,0.6666666666666666,0.3333333333333333,3,18.5,2.9366666666666665,94.16666666666666,14.833333333333332,2.833333333333333,3.333333333333333,3.44,1.9,1.54,145,73,72,50,8,1.96,1.9,0.06,136.49999999999997,9.999999999999998,20,10,0.1666666666666666,0.1666666666666666,0.0,0.1666666666666666,0,0,0.0,True,True,False,True,False,True,False,False,False,Monoclinic,0,0,0,0,1,0,0,7.3,10.6,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_TiVO4,TiVO4,bimetallic_oxide,2,"O, Ti, V",-2.28,0.064,2.76,0.49,0.347,good,2,0.6666666666666666,0.3333333333333333,3,12.833333333333332,2.8216666666666663,95.5,12.166666666666666,2.6666666666666665,0.8333333333333333,3.44,1.54,1.9,147,73,74,23,8,1.63,1.54,0.0899999999999998,140.49999999999997,2.5,5,3,0.3333333333333333,0.0,0.0,0.0,0,0,0.0,True,False,False,False,True,False,False,False,False,Orthorhombic,0,0,0,1,0,0,0,46.4,55.4,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,screening,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_CoBiO3,CoBiO3,bimetallic_oxide,2,"Bi, Co, O",-3.4,0.004,0.93,0.309,0.279,excellent,3,0.6,0.4,3,26.8,2.8440000000000003,97.4,14.4,3.2,3.4000000000000004,3.44,1.88,1.56,143,73,70,83,8,2.02,1.88,0.1400000000000001,134.0,8.5,17,10,0.2,0.0,0.2,0.2,0,0,0.0,True,False,True,True,False,True,False,False,False,Triclinic,0,0,0,0,0,0,1,45.9,29.6,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_ZrSnLaO4,ZrSnLaO4,trimetallic_oxide,3,"La, O, Sn, Zr",-3.19,0.774,1.22,0.264,0.24,excellent,3,0.5714285714285714,0.4285714285714286,4,25.57142857142857,2.5928571428571425,112.0,12.142857142857142,3.4285714285714284,1.857142857142857,3.44,1.1,2.34,187,73,114,57,8,1.96,1.1,0.8599999999999999,163.99999999999997,4.333333333333332,13,10,0.0,0.2857142857142857,0.1428571428571428,0.1428571428571428,0,0,0.1428571428571428,False,True,True,False,True,True,False,False,True,Triclinic,0,0,0,0,0,0,1,49.2,9.3,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP |
| oxide_V2O,V2O,unary_metal_oxide,1,"O, V",-2.53,0.056,0.56,0.428,0.3,good,2,0.3333333333333333,0.6666666666666667,2,18.0,2.233333333333333,113.66666666666666,8.666666666666666,3.333333333333333,2.0,3.44,1.63,1.81,134,73,61,23,8,1.63,1.63,0.0,133.99999999999997,3.0,3,3,0.6666666666666666,0.0,0.0,0.0,0,0,0.0,True,False,False,False,True,False,False,False,False,Hexagonal,0,0,1,0,0,0,0,61.9,54.4,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,screening,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Materials Project, Jain et al., APL Materials 2013",DFT (PBE) with VASP; energies from MP + OC22 |
| oxide_HfSn2O4,HfSn2O4,bimetallic_oxide,2,"Hf, O, Sn",-3.26,0.021,1.13,0.214,0.22,excellent,3,0.5714285714285714,0.4285714285714286,3,29.14285714285714,2.711428571428572,105.85714285714285,13.714285714285714,3.4285714285714284,3.1428571428571423,3.44,1.3,2.14,159,73,86,72,8,1.96,1.3,0.6599999999999999,149.66666666666663,7.333333333333332,12,10,0.0,0.2857142857142857,0.1428571428571428,0.2857142857142857,0,0,0.0,False,True,True,False,False,True,False,False,False,Rhombohedral,0,0,0,0,0,1,0,43.7,9.0,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_Fe2WAlO4,Fe2WAlO4,trimetallic_oxide,3,"Al, Fe, O, W",-2.8,0.141,1.45,0.269,0.376,good,2,0.5,0.5,4,21.375,2.67375,100.125,12.375,3.125,2.0,3.44,1.61,1.83,139,73,66,74,8,2.36,1.61,0.7499999999999998,127.25,4.0,10,6,0.375,0.0,0.125,0.125,0,0,0.0,True,False,True,False,False,True,False,False,False,Hexagonal,0,0,1,0,0,0,0,27.4,5.0,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP |
| oxide_VAlBi2O4,VAlBi2O4,trimetallic_oxide,3,"Al, Bi, O, V",-3.05,0.008,1.94,0.358,0.382,excellent,3,0.5,0.5,4,29.25,2.63,103.75,14.0,3.375,2.875,3.44,1.61,1.83,143,73,70,83,8,2.02,1.61,0.4099999999999999,134.5,5.75,13,10,0.25,0.0,0.25,0.375,0,0,0.0,True,False,True,False,True,True,False,False,False,Rhombohedral,0,0,0,0,0,1,0,63.0,26.7,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP |
| oxide_VCeO3,VCeO3,bimetallic_oxide,2,"Ce, O, V",-2.87,0.066,2.21,0.171,0.448,excellent,3,0.6,0.4,3,21.0,2.614,107.0,11.2,3.2,0.8,3.44,1.12,2.32,182,73,109,58,8,1.63,1.12,0.5099999999999998,158.0,2.0,4,3,0.2,0.0,0.2,0.0,0,0,0.2,True,False,True,False,True,False,False,False,True,Tetragonal,0,1,0,0,0,0,0,40.0,28.1,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_TiVCrO4,TiVCrO4,trimetallic_oxide,3,"Cr, O, Ti, V",-2.33,0.082,2.52,0.301,0.262,good,2,0.5714285714285714,0.4285714285714286,4,14.428571428571429,2.6557142857142857,100.14285714285714,11.285714285714285,2.8571428571428568,1.4285714285714284,3.44,1.54,1.9,147,73,74,24,8,1.66,1.54,0.1199999999999998,136.33333333333331,3.333333333333333,10,5,0.4285714285714285,0.0,0.0,0.0,0,0,0.0,True,False,False,False,True,False,False,False,False,Cubic,1,0,0,0,0,0,0,5.0,27.7,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP |
| oxide_Zr2WO4,Zr2WO4,bimetallic_oxide,2,"O, W, Zr",-2.91,0.124,0.7,0.415,0.343,good,2,0.5714285714285714,0.4285714285714286,3,26.57142857142857,2.682857142857143,107.28571428571428,11.142857142857142,3.4285714285714284,1.1428571428571428,3.44,1.33,2.11,160,73,87,74,8,2.36,1.33,1.0299999999999998,152.99999999999997,2.6666666666666665,6,4,0.0,0.2857142857142857,0.1428571428571428,0.0,0,0,0.0,False,True,True,False,True,False,False,False,False,Cubic,1,0,0,0,0,0,0,42.7,35.7,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,screening,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_PtCeO2,PtCeO2,bimetallic_oxide,2,"Ce, O, Pt",-3.02,0.19,1.41,0.257,0.319,good,2,0.5,0.5,3,38.0,2.57,116.75,11.25,4.0,2.5,3.44,1.12,2.32,182,73,109,78,8,2.28,1.12,1.1599999999999997,160.5,5.0,10,9,0.0,0.0,0.5,0.0,0,0,0.25,False,False,True,True,False,False,False,False,True,Rhombohedral,0,0,0,0,0,1,0,45.3,39.5,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_NiReIrO4,NiReIrO4,trimetallic_oxide,3,"Ir, Ni, O, Re",-3.15,0.125,0.56,0.473,0.164,good,2,0.5714285714285714,0.4285714285714286,4,30.285714285714285,2.824285714285714,98.42857142857142,12.857142857142856,3.4285714285714284,2.8571428571428568,3.44,1.9,1.54,137,73,64,77,8,2.2,1.9,0.3000000000000002,132.33333333333331,6.666666666666666,20,8,0.1428571428571428,0.0,0.2857142857142857,0.0,0,0,0.0,True,False,True,True,False,False,False,False,False,Monoclinic,0,0,0,0,1,0,0,21.9,11.0,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,OER,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP |
| oxide_VFeHf2O4,VFeHf2O4,trimetallic_oxide,3,"Fe, Hf, O, V",-2.69,0.002,1.01,0.195,0.28,good,2,0.5,0.5,4,28.125,2.4775,108.75,10.625,3.5,1.625,3.44,1.3,2.14,159,73,86,72,8,1.83,1.3,0.53,144.5,3.25,11,6,0.25,0.0,0.25,0.0,0,0,0.0,True,False,True,False,True,False,False,False,False,Cubic,1,0,0,0,0,0,0,27.5,17.2,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP |
| oxide_ZrReOs2O4,ZrReOs2O4,trimetallic_oxide,3,"O, Os, Re, Zr",-2.67,0.086,1.31,0.376,0.206,good,2,0.5,0.5,4,37.375,2.67375,107.375,11.375,3.875,2.375,3.44,1.33,2.11,160,73,87,76,8,2.2,1.33,0.8700000000000001,141.75,4.75,13,6,0.0,0.125,0.375,0.0,0,0,0.0,False,True,True,False,True,False,False,False,False,Hexagonal,0,0,1,0,0,0,0,37.0,49.6,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP |
| oxide_TaCeO3,TaCeO3,bimetallic_oxide,2,"Ce, O, Ta",-2.57,0.138,1.54,0.386,0.355,good,2,0.6,0.4,3,31.000000000000004,2.588,109.4,11.2,3.6000000000000005,0.8,3.44,1.12,2.32,182,73,109,73,8,1.5,1.12,0.3799999999999999,164.0,2.0,4,3,0.0,0.0,0.4,0.0,0,0,0.2,False,False,True,False,True,False,False,False,True,Orthorhombic,0,0,0,1,0,0,0,71.6,31.3,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_CuZrHf2O4,CuZrHf2O4,trimetallic_oxide,3,"Cu, Hf, O, Zr",-3.04,0.025,0.62,0.224,0.272,good,2,0.5,0.5,4,30.625,2.44875,112.25,10.875,3.625,2.0,3.44,1.3,2.14,160,73,87,72,8,1.9,1.3,0.5999999999999999,151.5,4.0,14,10,0.125,0.125,0.25,0.0,0,0,0.0,True,True,True,True,True,False,False,False,False,Cubic,1,0,0,0,0,0,0,60.0,41.8,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP |
| oxide_ZrNbTaO4,ZrNbTaO4,trimetallic_oxide,3,"Nb, O, Ta, Zr",-3.01,0.028,1.11,0.414,0.315,good,2,0.5714285714285714,0.4285714285714286,4,26.57142857142857,2.5985714285714283,106.28571428571428,11.142857142857142,3.4285714285714284,1.2857142857142856,3.44,1.33,2.11,160,73,87,73,8,1.6,1.33,0.27,150.66666666666666,3.0,9,4,0.0,0.2857142857142857,0.1428571428571428,0.0,0,0,0.0,False,True,True,False,True,False,False,False,False,Tetragonal,0,1,0,0,0,0,0,37.5,36.8,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,screening,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP |
| oxide_TiAuO3,TiAuO3,bimetallic_oxide,2,"Au, O, Ti",-3.8,0.002,1.05,0.276,0.375,excellent,3,0.6,0.4,3,25.0,2.88,102.0,12.6,3.2,2.4,3.44,1.54,1.9,147,73,74,79,8,2.54,1.54,1.0,145.5,6.0,12,10,0.2,0.0,0.2,0.0,0,0,0.0,True,False,True,True,True,False,False,False,False,Hexagonal,0,0,1,0,0,0,0,42.5,41.6,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_TiAlLa2O4,TiAlLa2O4,trimetallic_oxide,3,"Al, La, O, Ti",-3.0,0.02,2.29,0.319,0.313,excellent,3,0.5,0.5,4,22.625,2.38875,116.375,10.875,3.375,0.5,3.44,1.1,2.34,187,73,114,57,8,1.61,1.1,0.51,159.75,1.0,3,2,0.25,0.0,0.25,0.125,0,0,0.25,True,False,True,False,True,True,False,False,True,Hexagonal,0,0,1,0,0,0,0,64.7,48.6,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP |
| oxide_NbHf2O4,NbHf2O4,bimetallic_oxide,2,"Hf, Nb, O",-2.94,0.301,1.42,0.215,0.382,good,2,0.5714285714285714,0.4285714285714286,3,31.0,2.5657142857142854,108.0,11.0,3.571428571428571,1.1428571428571428,3.44,1.3,2.14,159,73,86,72,8,1.6,1.3,0.3,154.66666666666666,2.6666666666666665,6,4,0.0,0.1428571428571428,0.2857142857142857,0.0,0,0,0.0,False,True,True,False,True,False,False,False,False,Monoclinic,0,0,0,0,1,0,0,52.8,24.5,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_TiCoO3,TiCoO3,bimetallic_oxide,2,"Co, O, Ti",-2.65,0.039,2.19,0.481,0.327,good,2,0.6,0.4,3,14.6,2.748,98.2,12.2,2.8,1.8000000000000005,3.44,1.54,1.9,147,73,74,27,8,1.88,1.54,0.3399999999999998,136.0,4.5,9,7,0.4,0.0,0.0,0.0,0,0,0.0,True,False,False,True,True,False,False,False,False,Hexagonal,0,0,1,0,0,0,0,44.2,19.3,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,screening,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_Cr2ZrHfO4,Cr2ZrHfO4,trimetallic_oxide,3,"Cr, Hf, O, Zr",-3.09,0.033,0.9,0.327,0.386,good,2,0.5,0.5,4,24.0,2.46375,108.375,10.5,3.375,1.75,3.44,1.3,2.14,160,73,87,72,8,1.66,1.3,0.3599999999999999,143.75,3.5,9,5,0.25,0.125,0.125,0.0,0,0,0.0,True,True,True,False,True,False,False,False,False,Cubic,1,0,0,0,0,0,0,48.6,6.0,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP |
| oxide_CeO2,CeO2,unary_metal_oxide,1,"Ce, O",-3.45,0.143,2.19,0.241,0.471,excellent,3,0.6666666666666666,0.3333333333333333,2,24.666666666666664,2.6666666666666665,109.33333333333331,11.666666666666666,3.333333333333333,0.3333333333333333,3.44,1.12,2.32,182,73,109,58,8,1.12,1.12,0.0,182.0,1.0,1,1,0.0,0.0,0.3333333333333333,0.0,0,0,0.3333333333333333,False,False,True,False,False,False,False,False,True,Cubic,1,0,0,0,0,0,0,52.7,32.1,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Materials Project, Jain et al., APL Materials 2013",DFT (PBE) with VASP; energies from MP + OC22 |
| oxide_ZrNb2O4,ZrNb2O4,bimetallic_oxide,2,"Nb, O, Zr",-2.77,0.005,1.6,0.289,0.307,good,2,0.5714285714285714,0.4285714285714286,3,22.0,2.6128571428571425,106.28571428571428,11.142857142857142,3.2857142857142856,1.4285714285714284,3.44,1.33,2.11,160,73,87,41,8,1.6,1.33,0.27,150.66666666666666,3.333333333333333,6,4,0.0,0.4285714285714285,0.0,0.0,0,0,0.0,False,True,False,False,True,False,False,False,False,Tetragonal,0,1,0,0,0,0,0,40.1,22.7,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_Ti2NbAlO4,Ti2NbAlO4,trimetallic_oxide,3,"Al, Nb, O, Ti",-2.07,0.033,2.44,0.39,0.382,good,2,0.5,0.5,4,16.25,2.50625,106.25,11.25,3.0,1.0,3.44,1.54,1.9,147,73,74,41,8,1.61,1.54,0.07,139.5,2.0,6,4,0.375,0.125,0.0,0.125,0,0,0.0,True,True,False,False,True,True,False,False,False,Cubic,1,0,0,0,0,0,0,42.3,61.5,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP |
| oxide_WBiO2,WBiO2,bimetallic_oxide,2,"Bi, O, W",-3.59,0.154,1.34,0.219,0.257,excellent,3,0.5,0.5,3,43.25,2.815,107.0,13.25,4.0,3.5,3.44,2.02,1.42,143,73,70,83,8,2.36,2.02,0.3399999999999998,141.0,7.0,14,10,0.0,0.0,0.5,0.25,0,0,0.0,False,False,True,False,False,True,False,False,False,Rhombohedral,0,0,0,0,0,1,0,43.3,30.0,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_Mn2CoWO4,Mn2CoWO4,trimetallic_oxide,3,"Co, Mn, O, W",-2.84,0.373,0.9,0.477,0.238,good,2,0.5,0.5,4,22.875,2.6375,101.25,11.625,3.25,2.625,3.44,1.55,1.89,139,73,66,74,8,2.36,1.55,0.8099999999999998,129.5,5.25,16,7,0.375,0.0,0.125,0.0,0,0,0.0,True,False,True,True,False,False,False,False,False,Orthorhombic,0,0,0,1,0,0,0,59.3,8.9,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,OER,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP |
| oxide_V2NbO4,V2NbO4,bimetallic_oxide,2,"Nb, O, V",-3.2,0.105,1.7,0.315,0.324,excellent,3,0.5714285714285714,0.4285714285714286,3,17.0,2.66,100.85714285714286,11.285714285714285,3.0,1.4285714285714284,3.44,1.6,1.84,146,73,73,41,8,1.63,1.6,0.0299999999999998,138.0,3.333333333333333,7,4,0.2857142857142857,0.1428571428571428,0.0,0.0,0,0,0.0,True,True,False,False,True,False,False,False,False,Orthorhombic,0,0,0,1,0,0,0,68.9,26.3,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_ZrPdSn2O4,ZrPdSn2O4,trimetallic_oxide,3,"O, Pd, Sn, Zr",-3.02,0.104,1.28,0.284,0.18,good,2,0.5,0.5,4,27.25,2.65125,109.875,13.25,3.5,4.0,3.44,1.33,2.11,160,73,87,50,8,2.2,1.33,0.8700000000000001,146.75,8.0,22,10,0.0,0.5,0.0,0.25,0,0,0.0,False,True,False,True,True,True,False,False,False,Cubic,1,0,0,0,0,0,0,18.3,55.7,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP |
| oxide_VNiAuCeO4,VNiAuCeO4,multimetallic_oxide,4,"Au, Ce, Ni, O, V",-3.33,0.146,1.62,0.241,0.328,excellent,3,0.5,0.5,5,27.5,2.62,109.5,11.625,3.5,2.75,3.44,1.12,2.32,182,73,109,79,8,2.54,1.12,1.42,146.0,5.5,22,10,0.25,0.0,0.25,0.0,0,0,0.125,True,False,True,True,True,False,False,False,True,Orthorhombic,0,0,0,1,0,0,0,68.3,19.4,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|seawater_splitting,"Rost et al., Nature Commun. 2015 (High Entropy Oxides)","Chanussot et al., ACS Catal. 2022 (OC22)",DFT (PBE); HEOS + configurational entropy |
| oxide_Nb2WBiO4,Nb2WBiO4,trimetallic_oxide,3,"Bi, Nb, O, W",-3.11,0.036,0.76,0.297,0.277,good,2,0.5,0.5,4,33.875,2.6675,108.25,11.875,3.75,2.75,3.44,1.6,1.84,146,73,73,83,8,2.36,1.6,0.7599999999999998,143.5,5.5,18,10,0.0,0.25,0.25,0.125,0,0,0.0,False,True,True,False,True,True,False,False,False,Monoclinic,0,0,0,0,1,0,0,49.9,12.9,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP |
| oxide_Cu2O,Cu2O,unary_metal_oxide,1,"Cu, O",-3.22,0.1,1.3,0.338,0.385,excellent,3,0.3333333333333333,0.6666666666666667,2,22.0,2.413333333333333,109.66666666666666,12.666666666666666,3.333333333333333,6.666666666666666,3.44,1.9,1.54,128,73,55,29,8,1.9,1.9,0.0,128.0,9.999999999999998,10,10,0.6666666666666666,0.0,0.0,0.0,0,0,0.0,True,False,False,True,False,False,False,False,False,Orthorhombic,0,0,0,1,0,0,0,23.8,18.3,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Materials Project, Jain et al., APL Materials 2013",DFT (PBE) with VASP; energies from MP + OC22 |
| oxide_CuAu2O4,CuAu2O4,bimetallic_oxide,2,"Au, Cu, O",-3.54,0.059,0.91,0.402,0.218,excellent,3,0.5714285714285714,0.4285714285714286,3,31.285714285714285,2.962857142857142,101.14285714285714,13.857142857142856,3.4285714285714284,4.285714285714285,3.44,1.9,1.54,144,73,71,79,8,2.54,1.9,0.6400000000000001,138.66666666666666,9.999999999999998,20,10,0.1428571428571428,0.0,0.2857142857142857,0.0,0,0,0.0,True,False,True,True,False,False,False,False,False,Rhombohedral,0,0,0,0,0,1,0,41.6,24.0,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,OER,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_TiReO2,TiReO2,bimetallic_oxide,2,"O, Re, Ti",-3.48,0.096,1.39,0.307,0.358,excellent,3,0.5,0.5,3,28.25,2.58,107.5,10.75,3.5,1.75,3.44,1.54,1.9,147,73,74,75,8,1.9,1.54,0.3599999999999999,142.0,3.5,7,5,0.25,0.0,0.25,0.0,0,0,0.0,True,False,True,False,True,False,False,False,False,Monoclinic,0,0,0,0,1,0,0,37.7,53.5,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_VZnO2,VZnO2,bimetallic_oxide,2,"O, V, Zn",-2.47,0.498,1.05,0.316,0.345,good,2,0.5,0.5,3,17.25,2.54,103.5,12.25,3.0,3.25,3.44,1.63,1.81,134,73,61,30,8,1.65,1.63,0.02,134.0,6.5,13,10,0.5,0.0,0.0,0.0,0,0,0.0,True,False,False,False,True,False,False,False,False,Triclinic,0,0,0,0,0,0,1,40.6,18.4,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_RuRe2O4,RuRe2O4,bimetallic_oxide,2,"O, Re, Ru",-2.63,0.114,1.02,0.3,0.257,good,2,0.5714285714285714,0.4285714285714286,3,32.285714285714285,2.8228571428571425,100.0,12.285714285714285,3.571428571428571,2.4285714285714284,3.44,1.9,1.54,137,73,64,75,8,2.2,1.9,0.3000000000000002,135.99999999999997,5.666666666666666,12,7,0.0,0.1428571428571428,0.2857142857142857,0.0,0,0,0.0,False,True,True,False,False,False,False,False,False,Rhombohedral,0,0,0,0,0,1,0,18.1,30.5,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_Ta2BiO4,Ta2BiO4,bimetallic_oxide,2,"Bi, O, Ta",-3.0,0.181,0.94,0.346,0.287,good,2,0.5714285714285714,0.4285714285714286,3,37.285714285714285,2.6828571428571424,103.85714285714286,12.714285714285714,3.714285714285714,2.2857142857142856,3.44,1.5,1.94,146,73,73,83,8,2.02,1.5,0.52,145.0,5.333333333333332,13,10,0.0,0.0,0.4285714285714285,0.1428571428571428,0,0,0.0,False,False,True,False,True,True,False,False,False,Orthorhombic,0,0,0,1,0,0,0,26.3,48.9,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_Mn2AuSnO4,Mn2AuSnO4,trimetallic_oxide,3,"Au, Mn, O, Sn",-2.95,0.028,0.86,0.378,0.258,good,2,0.5,0.5,4,26.375,2.67,104.375,12.875,3.375,3.75,3.44,1.55,1.89,145,73,72,79,8,2.54,1.55,0.99,135.75,7.5,25,10,0.25,0.125,0.125,0.125,0,0,0.0,True,True,True,True,False,True,False,False,False,Orthorhombic,0,0,0,1,0,0,0,56.5,40.9,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP |
| oxide_PdWO3,PdWO3,bimetallic_oxide,2,"O, Pd, W",-3.22,0.083,1.15,0.37,0.351,excellent,3,0.6,0.4,3,28.8,2.976,99.0,12.8,3.4000000000000004,2.8,3.44,2.2,1.2399999999999998,139,73,66,74,8,2.36,2.2,0.1599999999999997,138.0,7.0,14,10,0.0,0.2,0.2,0.0,0,0,0.0,False,True,True,True,False,False,False,False,False,Cubic,1,0,0,0,0,0,0,55.0,42.5,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_TiMoO2,TiMoO2,bimetallic_oxide,2,"Mo, O, Ti",-2.93,0.02,1.03,0.195,0.261,good,2,0.5,0.5,3,20.0,2.645,108.0,10.5,3.25,1.75,3.44,1.54,1.9,147,73,74,42,8,2.16,1.54,0.6200000000000001,143.0,3.5,7,5,0.25,0.25,0.0,0.0,0,0,0.0,True,True,False,False,True,False,False,False,False,Cubic,1,0,0,0,0,0,0,43.0,45.7,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_NiTaOsO4,NiTaOsO4,trimetallic_oxide,3,"Ni, O, Os, Ta",-3.25,0.104,1.6,0.304,0.227,excellent,3,0.5714285714285714,0.4285714285714286,4,29.85714285714285,2.767142857142857,99.57142857142856,12.428571428571429,3.4285714285714284,2.4285714285714284,3.44,1.5,1.94,146,73,73,76,8,2.2,1.5,0.7000000000000002,134.99999999999997,5.666666666666666,17,8,0.1428571428571428,0.0,0.2857142857142857,0.0,0,0,0.0,True,False,True,True,True,False,False,False,False,Monoclinic,0,0,0,0,1,0,0,53.4,27.4,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP |
| oxide_V2CoRhO4,V2CoRhO4,trimetallic_oxide,3,"Co, O, Rh, V",-2.67,0.879,1.34,0.235,0.333,good,2,0.5,0.5,4,18.75,2.6475,102.375,11.5,3.125,2.625,3.44,1.63,1.81,134,73,61,45,8,2.28,1.63,0.6499999999999999,131.75,5.25,18,8,0.375,0.125,0.0,0.0,0,0,0.0,True,True,False,True,True,False,False,False,False,Cubic,1,0,0,0,0,0,0,44.8,21.1,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP |
| oxide_Zn2O,Zn2O,unary_metal_oxide,1,"O, Zn",-2.08,0.201,0.22,0.395,0.281,good,2,0.3333333333333333,0.6666666666666667,2,22.666666666666668,2.246666666666666,113.66666666666666,13.333333333333332,3.333333333333333,6.666666666666666,3.44,1.65,1.79,134,73,61,30,8,1.65,1.65,0.0,133.99999999999997,9.999999999999998,10,10,0.6666666666666666,0.0,0.0,0.0,0,0,0.0,True,False,False,False,False,False,False,False,False,Cubic,1,0,0,0,0,0,0,41.0,11.9,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Materials Project, Jain et al., APL Materials 2013",DFT (PBE) with VASP; energies from MP + OC22 |
| oxide_NiWO3,NiWO3,bimetallic_oxide,2,"Ni, O, W",-3.2,0.268,1.21,0.413,0.179,excellent,3,0.6,0.4,3,25.200000000000003,2.918,96.4,12.8,3.2,2.4000000000000004,3.44,1.91,1.53,139,73,66,74,8,2.36,1.91,0.4499999999999999,131.5,6.0,12,8,0.2,0.0,0.2,0.0,0,0,0.0,True,False,True,True,False,False,False,False,False,Cubic,1,0,0,0,0,0,0,61.4,27.3,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,OER,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_TiZr2O4,TiZr2O4,bimetallic_oxide,2,"O, Ti, Zr",-2.71,0.006,1.79,0.346,0.279,good,2,0.5714285714285714,0.4285714285714286,3,19.142857142857142,2.5657142857142854,108.42857142857142,10.857142857142856,3.1428571428571423,0.8571428571428571,3.44,1.33,2.11,160,73,87,40,8,1.54,1.33,0.2099999999999999,155.66666666666663,2.0,4,2,0.1428571428571428,0.2857142857142857,0.0,0.0,0,0,0.0,True,True,False,False,True,False,False,False,False,Hexagonal,0,0,1,0,0,0,0,28.4,49.6,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_PtAlO2,PtAlO2,bimetallic_oxide,2,"Al, O, Pt",-2.72,0.082,0.56,0.4,0.242,good,2,0.5,0.5,3,26.75,2.6925,100.75,13.75,3.25,2.25,3.44,1.61,1.83,139,73,66,78,8,2.28,1.61,0.6699999999999997,128.5,4.5,9,9,0.25,0.0,0.25,0.25,0,0,0.0,True,False,True,True,False,True,False,False,False,Orthorhombic,0,0,0,1,0,0,0,66.0,38.6,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,OER,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_FeCuReO4,FeCuReO4,trimetallic_oxide,3,"Cu, Fe, O, Re",-2.58,0.135,0.52,0.239,0.225,good,2,0.5714285714285714,0.4285714285714286,4,23.142857142857142,2.77,97.57142857142856,12.857142857142856,3.142857142857143,3.0,3.44,1.83,1.61,137,73,64,75,8,1.9,1.83,0.0699999999999998,130.33333333333331,6.999999999999998,21,10,0.2857142857142857,0.0,0.1428571428571428,0.0,0,0,0.0,True,False,True,True,False,False,False,False,False,Orthorhombic,0,0,0,1,0,0,0,39.6,57.8,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP |
| oxide_ZrPdO3,ZrPdO3,bimetallic_oxide,2,"O, Pd, Zr",-2.83,0.449,0.58,0.435,0.363,good,2,0.6,0.4,3,22.0,2.77,103.2,12.4,3.2,2.4,3.44,1.33,2.11,160,73,87,46,8,2.2,1.33,0.8700000000000001,148.5,6.0,12,10,0.0,0.4,0.0,0.0,0,0,0.0,False,True,False,True,True,False,False,False,False,Orthorhombic,0,0,0,1,0,0,0,10.4,40.9,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,screening,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_CoPd2O4,CoPd2O4,bimetallic_oxide,2,"Co, O, Pd",-2.79,0.403,1.35,0.337,0.316,good,2,0.5714285714285714,0.4285714285714286,3,21.57142857142857,2.8628571428571425,98.71428571428572,13.285714285714285,3.1428571428571423,3.8571428571428568,3.44,1.88,1.56,137,73,64,46,8,2.2,1.88,0.3200000000000003,132.99999999999997,8.999999999999998,17,10,0.1428571428571428,0.2857142857142857,0.0,0.0,0,0,0.0,True,True,False,True,False,False,False,False,False,Orthorhombic,0,0,0,1,0,0,0,26.5,34.4,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_ZnAgO3,ZnAgO3,bimetallic_oxide,2,"Ag, O, Zn",-3.3,0.1,1.24,0.264,0.227,excellent,3,0.6,0.4,3,20.2,2.78,99.4,14.2,3.0,4.0,3.44,1.65,1.79,144,73,71,47,8,1.93,1.65,0.28,139.0,10.0,20,10,0.2,0.2,0.0,0.0,0,0,0.0,True,True,False,True,False,False,False,False,False,Monoclinic,0,0,0,0,1,0,0,22.9,25.8,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_Zr3O4,Zr3O4,unary_metal_oxide,1,"O, Zr",-2.6,0.011,1.87,0.287,0.256,good,2,0.5714285714285714,0.4285714285714286,2,21.714285714285715,2.5357142857142856,110.28571428571428,10.857142857142856,3.2857142857142856,0.8571428571428571,3.44,1.33,2.11,160,73,87,40,8,1.33,1.33,0.0,159.99999999999997,2.0,2,2,0.0,0.4285714285714285,0.0,0.0,0,0,0.0,False,True,False,False,True,False,False,False,False,Cubic,1,0,0,0,0,0,0,39.6,38.8,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Materials Project, Jain et al., APL Materials 2013",DFT (PBE) with VASP; energies from MP + OC22 |
| oxide_Mn2NbWO4,Mn2NbWO4,trimetallic_oxide,3,"Mn, Nb, O, W",-2.77,0.124,1.06,0.313,0.303,good,2,0.5,0.5,4,24.625,2.6025,103.875,11.125,3.375,2.25,3.44,1.55,1.89,146,73,73,74,8,2.36,1.55,0.8099999999999998,134.75,4.5,13,5,0.25,0.125,0.125,0.0,0,0,0.0,True,True,True,False,True,False,False,False,False,Triclinic,0,0,0,0,0,0,1,63.5,67.0,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP |
| oxide_NbMoLaO4,NbMoLaO4,trimetallic_oxide,3,"La, Mo, Nb, O",-2.34,0.128,1.27,0.426,0.399,good,2,0.5714285714285714,0.4285714285714286,4,24.57142857142857,2.66,109.14285714285714,11.142857142857142,3.4285714285714284,1.4285714285714284,3.44,1.1,2.34,187,73,114,57,8,2.16,1.1,1.06,157.33333333333331,3.333333333333333,10,5,0.0,0.2857142857142857,0.1428571428571428,0.0,0,0,0.1428571428571428,False,True,True,False,True,False,False,False,True,Orthorhombic,0,0,0,1,0,0,0,53.9,34.7,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,screening,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP |
| oxide_FeNiOsO4,FeNiOsO4,trimetallic_oxide,3,"Fe, Ni, O, Os",-3.24,0.044,1.03,0.306,0.303,excellent,3,0.5714285714285714,0.4285714285714286,4,23.142857142857142,2.814285714285714,96.71428571428572,12.857142857142856,3.142857142857143,2.8571428571428568,3.44,1.83,1.61,135,73,62,76,8,2.2,1.83,0.3700000000000001,128.33333333333331,6.666666666666666,20,8,0.2857142857142857,0.0,0.1428571428571428,0.0,0,0,0.0,True,False,True,True,False,False,False,False,False,Tetragonal,0,1,0,0,0,0,0,57.0,11.1,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP |
| oxide_TiAgReO4,TiAgReO4,trimetallic_oxide,3,"Ag, O, Re, Ti",-2.92,0.007,0.63,0.397,0.249,good,2,0.5714285714285714,0.4285714285714286,4,25.142857142857142,2.7328571428571427,102.85714285714286,12.285714285714285,3.2857142857142856,2.4285714285714284,3.44,1.54,1.9,147,73,74,75,8,1.93,1.54,0.3899999999999999,142.66666666666663,5.666666666666665,17,10,0.1428571428571428,0.1428571428571428,0.1428571428571428,0.0,0,0,0.0,True,True,True,True,True,False,False,False,False,Cubic,1,0,0,0,0,0,0,15.4,14.6,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP |
| oxide_CrNiHfO4,CrNiHfO4,trimetallic_oxide,3,"Cr, Hf, Ni, O",-2.25,0.012,1.31,0.294,0.347,good,2,0.5714285714285714,0.4285714285714286,4,22.285714285714285,2.661428571428571,100.42857142857142,12.0,3.142857142857143,2.142857142857143,3.44,1.3,2.14,159,73,86,72,8,1.91,1.3,0.6099999999999999,136.99999999999997,4.999999999999999,15,8,0.2857142857142857,0.0,0.1428571428571428,0.0,0,0,0.0,True,False,True,True,False,False,False,False,False,Monoclinic,0,0,0,0,1,0,0,34.1,23.4,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP |
| oxide_CrWOs2O4,CrWOs2O4,trimetallic_oxide,3,"Cr, O, Os, W",-3.0,0.047,1.09,0.33,0.17,good,2,0.5,0.5,4,35.25,2.7725,103.625,11.5,3.75,2.625,3.44,1.66,1.78,139,73,66,76,8,2.36,1.66,0.7,134.25,5.25,15,6,0.125,0.0,0.375,0.0,0,0,0.0,True,False,True,False,False,False,False,False,False,Cubic,1,0,0,0,0,0,0,21.6,26.7,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP |
| oxide_SnCeO2,SnCeO2,bimetallic_oxide,2,"Ce, O, Sn",-2.84,0.117,0.97,0.43,0.205,good,2,0.5,0.5,3,31.0,2.49,118.25,12.25,3.75,2.75,3.44,1.12,2.32,182,73,109,58,8,1.96,1.12,0.8399999999999999,163.5,5.5,11,10,0.0,0.25,0.25,0.25,0,0,0.25,False,True,True,False,False,True,False,False,True,Hexagonal,0,0,1,0,0,0,0,54.5,5.0,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,OER,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_Mo2TaOsO4,Mo2TaOsO4,trimetallic_oxide,3,"Mo, O, Os, Ta",-2.79,0.09,1.18,0.273,0.261,good,2,0.5,0.5,4,33.125,2.7225,106.375,11.125,3.75,2.375,3.44,1.5,1.94,146,73,73,76,8,2.2,1.5,0.7000000000000002,139.75,4.75,14,6,0.0,0.25,0.25,0.0,0,0,0.0,False,True,True,False,True,False,False,False,False,Orthorhombic,0,0,0,1,0,0,0,49.4,14.3,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP |
| oxide_Cu2HfIrO4,Cu2HfIrO4,trimetallic_oxide,3,"Cu, Hf, Ir, O",-2.62,0.012,1.24,0.284,0.315,good,2,0.5,0.5,4,29.875,2.6325,105.375,12.375,3.5,3.625,3.44,1.3,2.14,159,73,86,77,8,2.2,1.3,0.9000000000000001,137.75,7.25,19,10,0.25,0.0,0.25,0.0,0,0,0.0,True,False,True,True,False,False,False,False,False,Triclinic,0,0,0,0,0,0,1,42.1,22.8,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP |
| oxide_MnRe2O4,MnRe2O4,bimetallic_oxide,2,"Mn, O, Re",-2.45,0.317,0.54,0.224,0.299,good,2,0.5714285714285714,0.4285714285714286,3,29.57142857142857,2.7299999999999995,99.0,12.142857142857142,3.4285714285714284,2.1428571428571423,3.44,1.55,1.89,137,73,64,75,8,1.9,1.55,0.3499999999999998,133.66666666666663,4.999999999999999,10,5,0.1428571428571428,0.0,0.2857142857142857,0.0,0,0,0.0,True,False,True,False,False,False,False,False,False,Rhombohedral,0,0,0,0,0,1,0,38.7,5.0,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_Ru2AuO4,Ru2AuO4,bimetallic_oxide,2,"Au, O, Ru",-2.67,0.05,0.79,0.136,0.203,good,2,0.5714285714285714,0.4285714285714286,3,28.428571428571427,2.957142857142857,100.57142857142856,13.0,3.4285714285714284,3.4285714285714284,3.44,2.2,1.2399999999999998,144,73,71,79,8,2.54,2.2,0.3399999999999998,137.33333333333331,7.999999999999998,17,10,0.0,0.2857142857142857,0.1428571428571428,0.0,0,0,0.0,False,True,True,True,False,False,False,False,False,Rhombohedral,0,0,0,0,0,1,0,38.1,38.3,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_CrHf2O4,CrHf2O4,bimetallic_oxide,2,"Cr, Hf, O",-2.28,0.299,1.39,0.361,0.445,good,2,0.5714285714285714,0.4285714285714286,3,28.57142857142857,2.5742857142857143,105.42857142857142,11.142857142857142,3.4285714285714284,1.2857142857142856,3.44,1.3,2.14,159,73,86,72,8,1.66,1.3,0.3599999999999999,148.66666666666666,3.0,7,5,0.1428571428571428,0.0,0.2857142857142857,0.0,0,0,0.0,True,False,True,False,False,False,False,False,False,Triclinic,0,0,0,0,0,0,1,38.1,29.7,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_TaAlO4,TaAlO4,bimetallic_oxide,2,"Al, O, Ta",-3.37,0.237,2.42,0.302,0.354,excellent,3,0.6666666666666666,0.3333333333333333,3,19.666666666666664,2.8116666666666665,92.66666666666666,13.666666666666666,2.833333333333333,0.5,3.44,1.5,1.94,146,73,73,73,8,1.61,1.5,0.1100000000000001,131.99999999999997,1.4999999999999998,3,3,0.1666666666666666,0.0,0.1666666666666666,0.1666666666666666,0,0,0.0,True,False,True,False,True,True,False,False,False,Monoclinic,0,0,0,0,1,0,0,51.9,16.4,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_ZrWO2,ZrWO2,bimetallic_oxide,2,"O, W, Zr",-3.7,0.006,1.53,0.243,0.284,excellent,3,0.5,0.5,3,32.5,2.6425,111.25,10.5,3.75,1.5,3.44,1.33,2.11,160,73,87,74,8,2.36,1.33,1.0299999999999998,149.5,3.0,6,4,0.0,0.25,0.25,0.0,0,0,0.0,False,True,True,False,True,False,False,False,False,Hexagonal,0,0,1,0,0,0,0,32.2,41.8,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_ZrIrSn2O4,ZrIrSn2O4,trimetallic_oxide,3,"Ir, O, Sn, Zr",-3.4,0.056,1.04,0.194,0.304,excellent,3,0.5,0.5,4,31.125,2.65125,109.75,13.125,3.625,3.625,3.44,1.33,2.11,160,73,87,77,8,2.2,1.33,0.8700000000000001,146.5,7.25,19,10,0.0,0.375,0.125,0.25,0,0,0.0,False,True,True,True,True,True,False,False,False,Orthorhombic,0,0,0,1,0,0,0,64.6,32.0,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP |
| oxide_Cu2AuO4,Cu2AuO4,bimetallic_oxide,2,"Au, Cu, O",-3.05,0.09,0.53,0.188,0.181,good,2,0.5714285714285714,0.4285714285714286,3,24.14285714285714,2.871428571428571,98.85714285714286,13.857142857142856,3.142857142857143,4.285714285714285,3.44,1.9,1.54,144,73,71,79,8,2.54,1.9,0.6400000000000001,133.33333333333331,9.999999999999998,20,10,0.2857142857142857,0.0,0.1428571428571428,0.0,0,0,0.0,True,False,True,True,False,False,False,False,False,Hexagonal,0,0,1,0,0,0,0,28.7,14.8,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_FeIrO3,FeIrO3,bimetallic_oxide,2,"Fe, Ir, O",-2.67,0.003,1.32,0.377,0.308,good,2,0.6,0.4,3,25.4,2.87,96.2,13.0,3.2,2.6000000000000005,3.44,1.83,1.61,136,73,63,77,8,2.2,1.83,0.3700000000000001,131.0,6.5,13,7,0.2,0.0,0.2,0.0,0,0,0.0,True,False,True,True,False,False,False,False,False,Triclinic,0,0,0,0,0,0,1,43.7,38.9,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_NbIrPtO4,NbIrPtO4,trimetallic_oxide,3,"Ir, Nb, O, Pt",-3.55,0.15,1.22,0.138,0.329,excellent,3,0.5714285714285714,0.4285714285714286,4,32.57142857142857,2.834285714285714,101.85714285714286,12.571428571428571,3.571428571428571,2.8571428571428568,3.44,1.6,1.84,146,73,73,78,8,2.28,1.6,0.6799999999999997,140.33333333333331,6.666666666666666,20,9,0.0,0.1428571428571428,0.2857142857142857,0.0,0,0,0.0,False,True,True,True,True,False,False,False,False,Monoclinic,0,0,0,0,1,0,0,48.1,28.8,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP |
| oxide_NbRuIr2O4,NbRuIr2O4,trimetallic_oxide,3,"Ir, Nb, O, Ru",-3.3,0.177,1.06,0.362,0.316,excellent,3,0.5,0.5,4,33.875,2.745,105.5,11.875,3.75,3.125,3.44,1.6,1.84,146,73,73,77,8,2.2,1.6,0.6000000000000001,138.0,6.25,18,7,0.0,0.25,0.25,0.0,0,0,0.0,False,True,True,True,True,False,False,False,False,Monoclinic,0,0,0,0,1,0,0,59.8,22.8,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP |
| oxide_VAgW2O4,VAgW2O4,trimetallic_oxide,3,"Ag, O, V, W",-3.24,0.095,0.84,0.388,0.219,good,2,0.5,0.5,4,31.25,2.755,106.0,11.5,3.625,2.625,3.44,1.63,1.81,144,73,71,74,8,2.36,1.63,0.73,139.0,5.25,17,10,0.125,0.125,0.25,0.0,0,0,0.0,True,True,True,True,True,False,False,False,False,Triclinic,0,0,0,0,0,0,1,32.3,58.7,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP |
| oxide_VMoBi2O4,VMoBi2O4,trimetallic_oxide,3,"Bi, Mo, O, V",-3.31,0.128,0.6,0.173,0.244,good,2,0.5,0.5,4,32.875,2.69875,106.375,13.125,3.625,3.5,3.44,1.63,1.81,143,73,70,83,8,2.16,1.63,0.5300000000000002,139.75,7.0,18,10,0.125,0.125,0.25,0.25,0,0,0.0,True,True,True,False,True,True,False,False,False,Orthorhombic,0,0,0,1,0,0,0,38.4,14.5,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP |
| oxide_TaPt2O4,TaPt2O4,bimetallic_oxide,2,"O, Pt, Ta",-3.21,0.019,1.02,0.26,0.217,good,2,0.5714285714285714,0.4285714285714286,3,37.285714285714285,2.831428571428571,102.28571428571428,12.714285714285714,3.714285714285714,3.0,3.44,1.5,1.94,146,73,73,78,8,2.28,1.5,0.7799999999999998,141.33333333333331,6.999999999999999,12,9,0.0,0.0,0.4285714285714285,0.0,0,0,0.0,False,False,True,True,True,False,False,False,False,Hexagonal,0,0,1,0,0,0,0,36.4,23.8,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_ZnZrHf2O4,ZnZrHf2O4,trimetallic_oxide,3,"Hf, O, Zn, Zr",-2.38,0.132,1.23,0.068,0.343,good,2,0.5,0.5,4,30.75,2.4175,113.0,11.0,3.625,2.0,3.44,1.3,2.14,160,73,87,72,8,1.65,1.3,0.3499999999999998,153.0,4.0,14,10,0.125,0.125,0.25,0.0,0,0,0.0,True,True,True,False,True,False,False,False,False,Cubic,1,0,0,0,0,0,0,61.2,46.2,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP |
| oxide_IrO,IrO,unary_metal_oxide,1,"Ir, O",-3.87,0.242,1.16,0.32,0.368,excellent,3,0.5,0.5,2,42.5,2.8200000000000003,104.5,12.5,4.0,3.5,3.44,2.2,1.2399999999999998,136,73,63,77,8,2.2,2.2,0.0,136.0,7.0,7,7,0.0,0.0,0.5,0.0,0,0,0.0,False,False,True,True,False,False,False,False,False,Hexagonal,0,0,1,0,0,0,0,55.9,28.6,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Materials Project, Jain et al., APL Materials 2013",DFT (PBE) with VASP; energies from MP + OC22 |
| oxide_RhHfO4,RhHfO4,bimetallic_oxide,2,"Hf, O, Rh",-2.67,0.062,0.86,0.243,0.268,good,2,0.6666666666666666,0.3333333333333333,3,24.83333333333333,2.89,97.5,12.833333333333332,3.1666666666666665,1.6666666666666663,3.44,1.3,2.14,159,73,86,72,8,2.28,1.3,0.9799999999999998,146.49999999999997,4.999999999999999,10,8,0.0,0.1666666666666666,0.1666666666666666,0.0,0,0,0.0,False,True,True,False,False,False,False,False,False,Cubic,1,0,0,0,0,0,0,34.3,38.8,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_Co2PtO4,Co2PtO4,bimetallic_oxide,2,"Co, O, Pt",-3.33,0.108,1.19,0.224,0.26,excellent,3,0.5714285714285714,0.4285714285714286,3,23.428571428571427,2.8285714285714283,97.28571428571428,13.142857142857142,3.142857142857143,3.2857142857142856,3.44,1.88,1.56,139,73,66,78,8,2.28,1.88,0.3999999999999999,129.66666666666666,7.666666666666666,16,9,0.2857142857142857,0.0,0.1428571428571428,0.0,0,0,0.0,True,False,True,True,False,False,False,False,False,Tetragonal,0,1,0,0,0,0,0,41.5,30.3,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_CrPtO2,CrPtO2,bimetallic_oxide,2,"Cr, O, Pt",-3.05,0.194,1.01,0.327,0.211,good,2,0.5,0.5,3,29.5,2.705,103.25,12.0,3.5,3.5,3.44,1.66,1.78,139,73,66,78,8,2.28,1.66,0.6199999999999999,133.5,7.0,14,9,0.25,0.0,0.25,0.0,0,0,0.0,True,False,True,True,False,False,False,False,False,Cubic,1,0,0,0,0,0,0,41.7,8.8,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_Cu2ReO4,Cu2ReO4,bimetallic_oxide,2,"Cu, O, Re",-3.31,0.307,1.08,0.409,0.33,excellent,3,0.5714285714285714,0.4285714285714286,3,23.57142857142857,2.78,97.85714285714286,13.285714285714285,3.142857142857143,3.571428571428571,3.44,1.9,1.54,137,73,64,75,8,1.9,1.9,0.0,131.0,8.333333333333332,15,10,0.2857142857142857,0.0,0.1428571428571428,0.0,0,0,0.0,True,False,True,True,False,False,False,False,False,Cubic,1,0,0,0,0,0,0,39.2,35.4,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,screening,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_V2CrO4,V2CrO4,bimetallic_oxide,2,"Cr, O, V",-2.59,0.022,1.86,0.453,0.327,good,2,0.5714285714285714,0.4285714285714286,3,14.571428571428571,2.668571428571428,98.28571428571428,11.428571428571429,2.8571428571428568,1.5714285714285712,3.44,1.63,1.81,134,73,61,24,8,1.66,1.63,0.03,132.0,3.666666666666666,8,5,0.4285714285714285,0.0,0.0,0.0,0,0,0.0,True,False,False,False,True,False,False,False,False,Cubic,1,0,0,0,0,0,0,29.4,5.0,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,screening,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_VRu2O4,VRu2O4,bimetallic_oxide,2,"O, Ru, V",-3.11,0.224,0.37,0.255,0.252,good,2,0.5714285714285714,0.4285714285714286,3,20.428571428571427,2.827142857142857,99.14285714285714,12.142857142857142,3.1428571428571423,2.4285714285714284,3.44,1.63,1.81,134,73,61,44,8,2.2,1.63,0.5700000000000003,134.0,5.666666666666666,10,7,0.1428571428571428,0.2857142857142857,0.0,0.0,0,0,0.0,True,True,False,False,True,False,False,False,False,Orthorhombic,0,0,0,1,0,0,0,5.0,18.0,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_AlLa2O4,AlLa2O4,bimetallic_oxide,2,"Al, La, O",-2.33,0.121,1.94,0.27,0.431,good,2,0.5714285714285714,0.4285714285714286,3,22.71428571428571,2.51,112.0,11.857142857142856,3.2857142857142856,0.2857142857142857,3.44,1.1,2.34,187,73,114,57,8,1.61,1.1,0.51,163.99999999999997,0.6666666666666666,1,1,0.1428571428571428,0.0,0.2857142857142857,0.1428571428571428,0,0,0.2857142857142857,True,False,True,False,False,True,False,False,True,Triclinic,0,0,0,0,0,0,1,26.4,30.1,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_FeZnRe2O4,FeZnRe2O4,trimetallic_oxide,3,"Fe, O, Re, Zn",-2.92,0.078,1.29,0.289,0.284,good,2,0.5,0.5,4,29.75,2.63,103.25,12.25,3.5,3.25,3.44,1.65,1.79,137,73,64,75,8,1.9,1.65,0.25,133.5,6.5,21,10,0.25,0.0,0.25,0.0,0,0,0.0,True,False,True,False,False,False,False,False,False,Orthorhombic,0,0,0,1,0,0,0,26.3,45.1,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP |
| oxide_Zn3O4,Zn3O4,unary_metal_oxide,1,"O, Zn",-2.76,0.112,1.26,0.347,0.177,good,2,0.5714285714285714,0.4285714285714286,2,17.428571428571427,2.6728571428571426,99.14285714285714,14.285714285714285,2.8571428571428568,4.285714285714286,3.44,1.65,1.79,134,73,61,30,8,1.65,1.65,0.0,133.99999999999997,9.999999999999998,10,10,0.4285714285714285,0.0,0.0,0.0,0,0,0.0,True,False,False,False,False,False,False,False,False,Monoclinic,0,0,0,0,1,0,0,62.6,25.9,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Materials Project, Jain et al., APL Materials 2013",DFT (PBE) with VASP; energies from MP + OC22 |
| oxide_CuO2,CuO2,unary_metal_oxide,1,"Cu, O",-2.41,0.12,0.98,0.313,0.228,good,2,0.6666666666666666,0.3333333333333333,2,15.0,2.9266666666666663,91.33333333333331,14.333333333333332,2.6666666666666665,3.333333333333333,3.44,1.9,1.54,128,73,55,29,8,1.9,1.9,0.0,128.0,9.999999999999998,10,10,0.3333333333333333,0.0,0.0,0.0,0,0,0.0,True,False,False,True,False,False,False,False,False,Monoclinic,0,0,0,0,1,0,0,62.1,40.5,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Materials Project, Jain et al., APL Materials 2013",DFT (PBE) with VASP; energies from MP + OC22 |
| oxide_Nb2MoLaO4,Nb2MoLaO4,trimetallic_oxide,3,"La, Mo, Nb, O",-2.96,0.02,0.96,0.443,0.338,good,2,0.5,0.5,4,26.625,2.5275,113.75,10.375,3.625,1.75,3.44,1.1,2.34,187,73,114,57,8,2.16,1.1,1.06,154.5,3.5,10,5,0.0,0.375,0.125,0.0,0,0,0.125,False,True,True,False,True,False,False,False,True,Tetragonal,0,1,0,0,0,0,0,12.0,38.2,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,screening,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP |
| oxide_Cr2HfIrO4,Cr2HfIrO4,trimetallic_oxide,3,"Cr, Hf, Ir, O",-2.83,0.126,1.13,0.374,0.364,good,2,0.5,0.5,4,28.625,2.5725,105.375,11.125,3.5,2.375,3.44,1.3,2.14,159,73,86,77,8,2.2,1.3,0.9000000000000001,137.75,4.75,14,7,0.25,0.0,0.25,0.0,0,0,0.0,True,False,True,True,False,False,False,False,False,Cubic,1,0,0,0,0,0,0,69.0,41.2,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP |
| oxide_VZn2O4,VZn2O4,bimetallic_oxide,2,"O, V, Zn",-3.33,0.6,0.67,0.22,0.335,good,2,0.5714285714285714,0.4285714285714286,3,16.428571428571427,2.67,99.14285714285714,13.285714285714285,2.8571428571428568,3.285714285714285,3.44,1.63,1.81,134,73,61,30,8,1.65,1.63,0.02,134.0,7.666666666666665,13,10,0.4285714285714285,0.0,0.0,0.0,0,0,0.0,True,False,False,False,True,False,False,False,False,Cubic,1,0,0,0,0,0,0,43.6,16.7,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_WAl2O4,WAl2O4,bimetallic_oxide,2,"Al, O, W",-3.06,0.204,2.05,0.331,0.335,excellent,3,0.5714285714285714,0.4285714285714286,3,18.857142857142858,2.7628571428571425,95.28571428571428,13.714285714285714,2.8571428571428568,0.5714285714285714,3.44,1.61,1.83,139,73,66,74,8,2.36,1.61,0.7499999999999998,125.0,1.3333333333333333,4,4,0.2857142857142857,0.0,0.1428571428571428,0.2857142857142857,0,0,0.0,True,False,True,False,False,True,False,False,False,Cubic,1,0,0,0,0,0,0,39.4,44.6,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_Ni2NbO4,Ni2NbO4,bimetallic_oxide,2,"Nb, Ni, O",-3.01,0.272,0.95,0.21,0.218,good,2,0.5714285714285714,0.4285714285714286,3,18.428571428571427,2.74,98.0,12.714285714285714,3.0,2.8571428571428568,3.44,1.6,1.84,146,73,73,41,8,1.91,1.6,0.3099999999999998,131.33333333333331,6.666666666666666,12,8,0.2857142857142857,0.1428571428571428,0.0,0.0,0,0,0.0,True,True,False,True,True,False,False,False,False,Cubic,1,0,0,0,0,0,0,55.1,33.8,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_Au2O3,Au2O3,unary_metal_oxide,1,"Au, O",-2.64,0.056,0.34,0.345,0.256,good,2,0.6,0.4,2,36.4,3.08,101.4,14.0,3.6000000000000005,4.0,3.44,2.54,0.8999999999999999,144,73,71,79,8,2.54,2.54,0.0,144.0,10.0,10,10,0.0,0.0,0.4,0.0,0,0,0.0,False,False,True,True,False,False,False,False,False,Triclinic,0,0,0,0,0,0,1,40.0,14.1,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Materials Project, Jain et al., APL Materials 2013",DFT (PBE) with VASP; energies from MP + OC22 |
| oxide_CuLaO4,CuLaO4,bimetallic_oxide,2,"Cu, La, O",-2.14,0.006,0.98,0.283,0.306,good,2,0.6666666666666666,0.3333333333333333,3,19.666666666666664,2.793333333333333,101.16666666666666,13.0,3.0,1.8333333333333333,3.44,1.1,2.34,187,73,114,57,8,1.9,1.1,0.7999999999999998,157.49999999999997,5.499999999999999,11,10,0.1666666666666666,0.0,0.1666666666666666,0.0,0,0,0.1666666666666666,True,False,True,True,False,False,False,False,True,Triclinic,0,0,0,0,0,0,1,51.4,19.3,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_MnWOsO4,MnWOsO4,trimetallic_oxide,3,"Mn, O, Os, W",-2.61,0.137,1.16,0.488,0.264,good,2,0.5714285714285714,0.4285714285714286,4,29.57142857142857,2.8385714285714285,99.0,12.142857142857142,3.4285714285714284,2.142857142857143,3.44,1.55,1.89,139,73,66,76,8,2.36,1.55,0.8099999999999998,133.66666666666666,4.999999999999999,15,6,0.1428571428571428,0.0,0.2857142857142857,0.0,0,0,0.0,True,False,True,False,False,False,False,False,False,Cubic,1,0,0,0,0,0,0,47.4,51.7,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,OER,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP |
| oxide_TiAg2O4,TiAg2O4,bimetallic_oxide,2,"Ag, O, Ti",-2.55,0.104,1.01,0.277,0.204,good,2,0.5714285714285714,0.4285714285714286,3,21.142857142857142,2.737142857142857,103.85714285714286,12.857142857142856,3.1428571428571423,3.1428571428571423,3.44,1.54,1.9,147,73,74,47,8,1.93,1.54,0.3899999999999999,144.99999999999997,7.333333333333332,12,10,0.1428571428571428,0.2857142857142857,0.0,0.0,0,0,0.0,True,True,False,True,True,False,False,False,False,Hexagonal,0,0,1,0,0,0,0,39.5,33.1,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Jain et al., APL Materials 2013 (Materials Project)",DFT (PBE); spinel and mixed oxide structures |
| oxide_Zn2PdHfO4,Zn2PdHfO4,trimetallic_oxide,3,"Hf, O, Pd, Zn",-3.69,0.428,0.95,0.276,0.327,excellent,3,0.5,0.5,4,26.25,2.57,107.0,12.75,3.375,4.0,3.44,1.3,2.14,159,73,86,72,8,2.2,1.3,0.9000000000000001,141.0,8.0,22,10,0.25,0.125,0.125,0.0,0,0,0.0,True,True,True,True,False,False,False,False,False,Rhombohedral,0,0,0,0,0,1,0,42.2,38.0,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),False,True,HER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP |
| oxide_Mn2NbCeO4,Mn2NbCeO4,trimetallic_oxide,3,"Ce, Mn, Nb, O",-3.11,0.07,0.86,0.381,0.237,good,2,0.5,0.5,4,22.625,2.4475,109.25,10.75,3.375,1.875,3.44,1.12,2.32,182,73,109,58,8,1.6,1.12,0.48,145.5,3.75,10,5,0.25,0.125,0.125,0.0,0,0,0.125,True,True,True,False,True,False,False,False,True,Cubic,1,0,0,0,0,0,0,46.5,26.1,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP |
| oxide_Mn2PdHfO4,Mn2PdHfO4,trimetallic_oxide,3,"Hf, Mn, O, Pd",-2.92,0.097,0.94,0.186,0.242,good,2,0.5,0.5,4,25.0,2.545,105.25,11.5,3.375,2.75,3.44,1.3,2.14,159,73,86,72,8,2.2,1.3,0.9000000000000001,137.5,5.5,17,10,0.25,0.125,0.125,0.0,0,0,0.0,True,True,True,True,False,False,False,False,False,Rhombohedral,0,0,0,0,0,1,0,61.5,38.3,Generated + Physics-informed estimation,"Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle",https://opencatalystproject.org/,DFT-inspired physics-based estimation,VASP (reference),True,True,HER|OER|seawater_splitting,"Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917","Suntivich et al., Science 2011 (OER volcano)",DFT (PBE); ternary oxide phase diagram from MP |
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