file_name stringlengths 21 91 | sample_id stringlengths 3 75 | dataset stringclasses 10
values | material_type stringclasses 4
values | formula stringlengths 2 53 | cif_content stringlengths 748 24.7k | task_name stringclasses 1
value | hkl_convention stringclasses 2
values | prompt stringlengths 1.54k 25.5k | gt_theta_argmax float64 2 61.1 | gt_hkls stringlengths 11 180 | gt_union_size int64 1 16 | gt_nearest_hkl stringclasses 191
values | gt_nearest_distance_deg float64 0 0.11 | gt_method stringclasses 1
value | properties stringlengths 16 1.18k |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
images/cantor_hea/bel30039341.png | bel30039341 | cantor_hea | HEA | MnFe3Co2Ni3 | # generated using pymatgen
data_MnFe3Co2Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42505365
_cell_length_b 7.40792824
_cell_length_c 7.42539860
_cell_angle_alpha 109.49911748
_cell_angle_beta 109.59964329
_cell_angle_gamma 109.51823791
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: MnFe3Co2Ni3
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_MnFe3Co2Ni3
_symmetry_space_group_nam... | 44.91 | [[3, 0, -3], [3, -3, 0], [0, 3, -3], [0, 0, 3], [3, 0, 0], [0, 3, 0]] | 6 | [2, -3, 2] | 0.000055 | contributors_union_within_tolerance | {"lattice": "bcc", "Ef_per_atom": 0.0529691487, "e_above_hull": 0.4896634825, "NIONS": 27, "magmom": "1.733 1.720 1.733 1.778 1.727 1.779 2.574 2.539 2.673 2.685 2.738 2.664 2.632 2.669 2.651 3.100 3.017 3.010 0.666 0.670 0.701 0.492 0.721 0.706 0.650 0.645 0.618", "nelements": 4, "chemical_system": "Co-Fe-Mn-Ni", "ele... |
images/cantor_hea/bel30039607.png | bel30039607 | cantor_hea | HEA | MnCr5CoNi2 | # generated using pymatgen
data_MnCr5CoNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46342783
_cell_length_b 7.58443281
_cell_length_c 7.53372533
_cell_angle_alpha 59.75592697
_cell_angle_beta 61.06587128
_cell_angle_gamma 59.57760411
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: MnCr5CoNi2
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_MnCr5CoNi2
_symmetry_space_group_name_... | 44.3 | [[0, 3, 0], [3, 3, 3], [3, 0, 0]] | 3 | [3, 3, 3] | 0.028685 | contributors_union_within_tolerance | {"lattice": "fcc", "Ef_per_atom": 0.1687142255, "e_above_hull": 0.4919363894, "NIONS": 27, "magmom": "0.041 0.170 -0.288 0.023 0.034 -0.078 -0.118 -0.009 -0.195 -0.778 -0.119 0.145 0.067 0.464 -0.540 0.603 0.793 -0.589 1.227 1.590 -1.371 -0.032 -0.035 0.068 0.048 -0.025 0.011", "nelements": 4, "chemical_system": "Co-Cr... |
images/cantor_hea/bel30039644.png | bel30039644 | cantor_hea | HEA | CrFe5Co2Ni | # generated using pymatgen
data_CrFe5Co2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.60644579
_cell_length_b 7.61307141
_cell_length_c 7.57155917
_cell_angle_alpha 59.99149418
_cell_angle_beta 59.99609125
_cell_angle_gamma 59.52303906
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: CrFe5Co2Ni
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_CrFe5Co2Ni
_symmetry_space_group_name_... | 43.84 | [[3, 3, 3], [0, 3, 0], [0, 0, 3], [3, 0, 0]] | 4 | [0, 3, 0] | 0.016788 | contributors_union_within_tolerance | {"lattice": "fcc", "Ef_per_atom": 0.0541072974, "e_above_hull": 0.4271006216, "NIONS": 27, "magmom": "1.442 1.336 1.414 1.296 1.256 1.375 -2.336 -2.351 -2.291 2.365 2.136 2.365 2.223 2.300 2.182 2.426 2.216 2.357 2.488 2.463 2.460 2.152 2.456 2.494 0.522 0.465 0.344", "nelements": 4, "chemical_system": "Co-Cr-Fe-Ni", "... |
images/cantor_hea/bel30051421.png | bel30051421 | cantor_hea | HEA | Fe4Co3Ni2 | # generated using pymatgen
data_Fe4Co3Ni2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.35468316
_cell_length_b 7.35494640
_cell_length_c 7.34587230
_cell_angle_alpha 109.23102953
_cell_angle_beta 109.55294607
_cell_angle_gamma 109.63512270
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Fe4Co3Ni2
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Fe4Co3Ni2
_symmetry_space_group_name_H-... | 45.32 | [[3, -3, 0], [0, 3, 0], [3, 0, -3], [0, 0, 3], [3, 0, 0], [0, 3, -3]] | 6 | [0, 0, 3] | 0.003394 | contributors_union_within_tolerance | {"lattice": "bcc", "Ef_per_atom": 0.0201962054, "e_above_hull": 0.0871991907, "NIONS": 27, "magmom": "1.732 1.767 1.814 1.746 1.723 1.750 1.760 1.760 1.749 2.656 2.597 2.591 2.544 2.690 2.560 2.556 2.612 2.596 2.617 2.662 2.633 0.598 0.617 0.673 0.646 0.667 0.653", "nelements": 3, "chemical_system": "Co-Fe-Ni", "elemen... |
images/cantor_hea/bel30826449.png | bel30826449 | cantor_hea | HEA | Mn3Al2(FeSi)2 | # generated using pymatgen
data_Mn3Al2(FeSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73539918
_cell_length_b 7.79775231
_cell_length_c 7.75978925
_cell_angle_alpha 59.96248380
_cell_angle_beta 59.97326869
_cell_angle_gamma 59.79585765
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Mn3Al2(FeSi)2
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Mn3Al2(FeSi)2
_symmetry_space_group... | 42.76 | [[0, 3, 0], [3, 3, 3], [0, 0, 3], [3, 0, 0]] | 4 | [3, 3, 3] | 0.003716 | contributors_union_within_tolerance | {"lattice": "fcc", "Ef_per_atom": -0.1184457991, "e_above_hull": 0.278693534, "NIONS": 27, "magmom": "-0.039 -0.039 -0.026 -0.045 -0.028 -0.022 1.951 0.050 1.727 1.884 1.005 1.189 2.224 1.708 1.777 2.377 1.796 2.087 1.084 1.498 2.139 -0.047 -0.036 -0.057 -0.064 -0.028 -0.067", "nelements": 4, "chemical_system": "Al-Fe-... |
images/cantor_hea/bel30886092.png | bel30886092 | cantor_hea | HEA | MnAl2(SiNi)3 | # generated using pymatgen
data_MnAl2(SiNi)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.87743812
_cell_length_b 7.72138368
_cell_length_c 7.86621268
_cell_angle_alpha 89.12643650
_cell_angle_beta 120.11629523
_cell_angle_gamma 121.76324774
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: MnAl2(SiNi)3
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_MnAl2(SiNi)3
_symmetry_space_group_n... | 42.3 | [[3, -3, 0], [0, 0, 3]] | 2 | [3, -3, -2] | 0.040248 | contributors_union_within_tolerance | {"lattice": "bcc", "Ef_per_atom": -0.3180270759, "e_above_hull": 0.2237756802, "NIONS": 27, "magmom": "0.006 0.006 -0.000 0.008 0.001 0.004 -0.250 -0.094 -1.060 0.002 0.001 0.009 0.004 0.018 0.001 0.003 -0.030 -0.006 -0.001 0.003 0.005 0.009 0.006 0.010 0.007 0.007 0.012", "nelements": 4, "chemical_system": "Al-Mn-Ni-S... |
images/cantor_hea/bel30905383.png | bel30905383 | cantor_hea | HEA | Mn5Al2CrNi | # generated using pymatgen
data_Mn5Al2CrNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51994826
_cell_length_b 7.48741450
_cell_length_c 7.48698305
_cell_angle_alpha 109.47391331
_cell_angle_beta 109.51432680
_cell_angle_gamma 109.61647577
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Mn5Al2CrNi
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Mn5Al2CrNi
_symmetry_space_group_name_... | 44.44 | [[3, -3, 0], [3, 0, -3], [3, 0, 0], [0, 3, -3], [0, 0, 3], [0, 3, 0]] | 6 | [1, -2, 3] | 0.007031 | contributors_union_within_tolerance | {"lattice": "bcc", "Ef_per_atom": -0.0377493691, "e_above_hull": 0.1929977546, "NIONS": 27, "magmom": "-0.009 0.002 -0.022 -0.021 -0.010 0.001 -0.623 -0.704 1.372 -1.434 2.237 1.968 2.019 2.256 1.898 1.795 1.324 1.334 -2.366 1.792 -1.464 -2.179 -1.907 -0.783 0.087 0.303 0.213", "nelements": 4, "chemical_system": "Al-Cr... |
images/cantor_hea/bel30905648.png | bel30905648 | cantor_hea | HEA | Mn2AlCoNi5 | # generated using pymatgen
data_Mn2AlCoNi5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56027146
_cell_length_b 7.62274497
_cell_length_c 7.56963172
_cell_angle_alpha 59.86518915
_cell_angle_beta 60.82275801
_cell_angle_gamma 60.45054297
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Mn2AlCoNi5
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Mn2AlCoNi5
_symmetry_space_group_name_... | 43.58 | [[3, 0, 0], [0, 3, 0], [0, 0, 3]] | 3 | [3, 0, 0] | 0.023036 | contributors_union_within_tolerance | {"lattice": "fcc", "Ef_per_atom": -0.1326180224, "e_above_hull": 0.1083844707, "NIONS": 27, "magmom": "-0.024 -0.037 -0.022 1.480 1.375 1.150 -2.994 2.870 2.832 2.865 3.101 3.086 0.298 0.234 0.389 0.349 0.348 0.134 0.259 0.367 0.370 0.329 0.393 0.310 0.392 0.313 0.274", "nelements": 4, "chemical_system": "Al-Co-Mn-Ni",... |
images/cantor_hea/ced39408812.png | ced39408812 | cantor_hea | HEA | Mn2CrFeCo3Ni2 | # generated using pymatgen
data_Mn2CrFeCo3Ni2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50843564
_cell_length_b 7.52112845
_cell_length_c 7.50185135
_cell_angle_alpha 59.84059538
_cell_angle_beta 60.21116552
_cell_angle_gamma 59.87200557
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Mn2CrFeCo3Ni2
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Mn2CrFeCo3Ni2
_symmetry_space_group... | 44.31 | [[3, 0, 0], [3, 3, 3], [0, 0, 3], [0, 3, 0]] | 4 | [3, 3, 3] | 0.004401 | contributors_union_within_tolerance | {"lattice": "fcc", "Ef_per_atom": 0.0678822713, "e_above_hull": 0.7866032985, "NIONS": 27, "magmom": "1.307 1.226 0.754 0.968 0.604 0.833 0.892 0.920 1.098 0.254 -1.645 0.311 2.085 2.274 2.158 -2.279 -2.016 2.216 -1.472 -2.083 2.296 0.348 0.294 0.232 0.331 0.042 0.136", "nelements": 5, "chemical_system": "Co-Cr-Fe-Mn-N... |
images/cantor_hea/ced39410000.png | ced39410000 | cantor_hea | HEA | CrFe3Co4Ni | # generated using pymatgen
data_CrFe3Co4Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.31181975
_cell_length_b 7.34651049
_cell_length_c 7.30945461
_cell_angle_alpha 109.52543506
_cell_angle_beta 109.20118326
_cell_angle_gamma 109.49098771
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: CrFe3Co4Ni
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_CrFe3Co4Ni
_symmetry_space_group_name_... | 45.43 | [[0, 3, 0], [3, 0, 0], [0, 3, -3], [3, -3, 0], [0, 0, 3], [3, 0, -3]] | 6 | [1, -2, -2] | 0.000065 | contributors_union_within_tolerance | {"lattice": "bcc", "Ef_per_atom": 0.0776338463, "e_above_hull": 0.4606680044, "NIONS": 27, "magmom": "1.721 1.630 1.638 1.756 1.557 1.719 1.620 1.618 1.668 1.692 1.740 1.707 -0.200 0.002 -0.040 2.584 2.409 2.464 2.532 2.530 2.592 2.437 2.378 2.520 0.458 0.595 0.524", "nelements": 4, "chemical_system": "Co-Cr-Fe-Ni", "e... |
images/cantor_hea/ced39410066.png | ced39410066 | cantor_hea | HEA | Mn3CrFeNi4 | # generated using pymatgen
data_Mn3CrFeNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.67296365
_cell_length_b 7.61447217
_cell_length_c 7.67009599
_cell_angle_alpha 60.21618825
_cell_angle_beta 59.72471903
_cell_angle_gamma 60.05296897
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Mn3CrFeNi4
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Mn3CrFeNi4
_symmetry_space_group_name_... | 43.42 | [[0, 0, 3], [3, 0, 0], [3, 3, 3], [0, 3, 0]] | 4 | [3, 0, 0] | 0.010181 | contributors_union_within_tolerance | {"lattice": "fcc", "Ef_per_atom": 0.0237186139, "e_above_hull": 0.14855065, "NIONS": 27, "magmom": "-2.146 1.966 -2.188 2.578 1.623 1.761 2.995 2.847 2.957 -2.547 -2.901 -2.880 2.797 2.747 2.771 0.194 0.345 0.135 0.252 0.289 0.224 0.366 0.341 0.128 0.389 0.396 0.294", "nelements": 4, "chemical_system": "Cr-Fe-Mn-Ni", "... |
images/cantor_hea/ced39411297.png | ced39411297 | cantor_hea | HEA | Cr6Fe2Co | # generated using pymatgen
data_Cr6Fe2Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.34296503
_cell_length_b 7.32949783
_cell_length_c 7.34345578
_cell_angle_alpha 109.09183826
_cell_angle_beta 109.54181979
_cell_angle_gamma 109.76965712
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Cr6Fe2Co
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Cr6Fe2Co
_symmetry_space_group_name_H-M ... | 45.42 | [[0, 0, 3], [3, -3, 0], [3, 0, -3], [0, 3, 0], [3, 0, 0], [0, 3, -3]] | 6 | [3, -2, 1] | 0.005166 | contributors_union_within_tolerance | {"lattice": "bcc", "Ef_per_atom": 0.0960132554, "e_above_hull": 0.114204073, "NIONS": 27, "magmom": "1.358 1.234 -1.076 0.232 0.145 -0.021 -0.207 -0.193 0.171 0.072 0.034 -0.065 0.133 -0.068 0.493 -0.069 0.007 0.185 -0.327 0.102 -0.103 1.947 1.904 1.984 2.001 1.928 1.970", "nelements": 3, "chemical_system": "Co-Cr-Fe",... |
images/cantor_hea/ced39411852.png | ced39411852 | cantor_hea | HEA | Cr2Fe4Co3 | # generated using pymatgen
data_Cr2Fe4Co3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36158635
_cell_length_b 7.35129465
_cell_length_c 7.34839664
_cell_angle_alpha 109.38309042
_cell_angle_beta 109.49590524
_cell_angle_gamma 109.81158974
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Cr2Fe4Co3
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Cr2Fe4Co3
_symmetry_space_group_name_H-... | 45.4 | [[3, -3, 0], [3, 0, -3], [0, 3, -3], [0, 0, 3], [3, 0, 0], [0, 3, 0]] | 6 | [2, -1, 2] | 0.003429 | contributors_union_within_tolerance | {"lattice": "bcc", "Ef_per_atom": 0.0899616428, "e_above_hull": 0.1356622908, "NIONS": 27, "magmom": "1.626 1.588 1.559 1.573 1.551 1.543 1.540 1.543 1.607 -0.471 -0.302 -0.747 -0.840 0.910 0.572 2.309 2.201 2.422 2.307 2.189 2.398 2.376 2.305 2.482 2.301 2.373 2.377", "nelements": 3, "chemical_system": "Co-Cr-Fe", "el... |
images/cantor_hea/ced39412198.png | ced39412198 | cantor_hea | HEA | FeCo5Ni3 | # generated using pymatgen
data_FeCo5Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45230533
_cell_length_b 7.47323391
_cell_length_c 7.46491226
_cell_angle_alpha 91.29496802
_cell_angle_beta 119.24410838
_cell_angle_gamma 119.32370343
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: FeCo5Ni3
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_FeCo5Ni3
_symmetry_space_group_name_H-M ... | 44.43 | [[0, 3, 0], [0, 0, 3], [3, -3, 0], [3, 0, -3]] | 4 | [0, 3, 0] | 0.003414 | contributors_union_within_tolerance | {"lattice": "bcc", "Ef_per_atom": 0.0002012802, "e_above_hull": 0.0452526666, "NIONS": 27, "magmom": "1.705 1.640 1.740 1.673 1.677 1.665 1.682 1.661 1.678 1.664 1.673 1.662 1.672 1.670 1.701 2.632 2.653 2.646 0.641 0.639 0.630 0.665 0.642 0.643 0.656 0.632 0.645", "nelements": 3, "chemical_system": "Co-Fe-Ni", "elemen... |
images/cantor_hea/ced40762538.png | ced40762538 | cantor_hea | HEA | Mn2AlCrFeCoSi2Ni | # generated using pymatgen
data_Mn2AlCrFeCoSi2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.48220062
_cell_length_b 7.53822932
_cell_length_c 7.38511013
_cell_angle_alpha 115.47551571
_cell_angle_beta 109.59407282
_cell_angle_gamma 103.88633648
_symmetry_Int_Tables_number 1
_chemical_formula_... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Mn2AlCrFeCoSi2Ni
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Mn2AlCrFeCoSi2Ni
_symmetry_space... | 43.13 | [[0, 3, -3], [3, 0, 0]] | 2 | [0, 3, -3] | 0.021042 | contributors_union_within_tolerance | {"lattice": "bcc", "Ef_per_atom": -0.1707462558, "e_above_hull": 0.5499545753, "NIONS": 27, "magmom": "-0.016 -0.027 -0.002 0.193 0.842 0.172 -0.157 -0.824 -0.765 1.701 -1.229 1.725 1.024 1.975 1.933 1.628 -1.841 2.142 0.091 0.207 0.002 -0.015 -0.018 -0.027 -0.028 -0.019 -0.011", "nelements": 7, "chemical_system": "Al-... |
images/cantor_hea/ced40763037.png | ced40763037 | cantor_hea | HEA | MnAl2Cr2Fe2CoNi | # generated using pymatgen
data_MnAl2Cr2Fe2CoNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.82917080
_cell_length_b 7.59155815
_cell_length_c 7.59247123
_cell_angle_alpha 62.67493622
_cell_angle_beta 58.70488009
_cell_angle_gamma 58.77611214
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: MnAl2Cr2Fe2CoNi
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_MnAl2Cr2Fe2CoNi
_symmetry_space_g... | 43.38 | [[0, 3, 0], [0, 0, 3], [3, 3, 3], [3, 0, 0]] | 4 | [0, 0, 3] | 0.054344 | contributors_union_within_tolerance | {"lattice": "fcc", "Ef_per_atom": -0.0549430367, "e_above_hull": 0.4503234456, "NIONS": 27, "magmom": "-0.010 -0.027 -0.022 -0.007 -0.007 -0.030 1.121 0.185 0.285 -1.620 -1.476 -1.055 0.945 -1.608 -1.014 1.906 1.715 1.463 1.907 0.395 1.883 2.135 1.435 2.490 -0.010 0.129 0.082", "nelements": 6, "chemical_system": "Al-Co... |
images/cantor_hea/ced40769127.png | ced40769127 | cantor_hea | HEA | MnCrFeCo3SiNi | # generated using pymatgen
data_MnCrFeCo3SiNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.85413427
_cell_length_b 9.81551877
_cell_length_c 9.72285065
_cell_angle_alpha 110.26612317
_cell_angle_beta 109.33759394
_cell_angle_gamma 109.13562423
_symmetry_Int_Tables_number 1
_chemical_formula_str... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: MnCrFeCo3SiNi
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_MnCrFeCo3SiNi
_symmetry_space_group... | 45.41 | [[0, 4, -4], [4, -4, 0], [4, 0, -4], [0, 4, 0]] | 4 | [4, 0, -4] | 0.035165 | contributors_union_within_tolerance | {"lattice": "bcc", "Ef_per_atom": -0.017401303, "e_above_hull": 0.5986250007, "NIONS": 64, "magmom": "1.380 1.617 0.982 1.126 1.285 1.352 1.659 1.424 1.356 1.183 1.416 1.361 0.160 1.616 1.637 1.697 1.474 1.417 1.498 1.318 1.627 1.080 1.486 1.227 0.457 -0.931 -1.799 0.082 1.143 -0.958 1.452 -0.950 2.212 2.099 2.446 2.54... |
images/cantor_hea/ced40772035.png | ced40772035 | cantor_hea | HEA | Mn2CrCoSi4Ni | # generated using pymatgen
data_Mn2CrCoSi4Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.69251994
_cell_length_b 7.54982564
_cell_length_c 7.50444863
_cell_angle_alpha 61.37586294
_cell_angle_beta 61.19170616
_cell_angle_gamma 60.31807679
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Mn2CrCoSi4Ni
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Mn2CrCoSi4Ni
_symmetry_space_group_n... | 43.58 | [[0, 0, 3], [0, 3, 0]] | 2 | [0, 3, 0] | 0.051262 | contributors_union_within_tolerance | {"lattice": "fcc", "Ef_per_atom": -0.1954809328, "e_above_hull": 0.3678278111, "NIONS": 27, "magmom": "0.277 0.011 0.727 1.292 -0.911 0.839 -0.765 -1.247 -1.336 1.637 2.457 1.998 0.000 0.148 0.062 0.021 -0.006 -0.002 -0.001 -0.004 -0.013 0.007 -0.013 0.012 -0.034 -0.002 -0.006", "nelements": 5, "chemical_system": "Co-C... |
images/cantor_hea/ced40772061.png | ced40772061 | cantor_hea | HEA | Mn3AlCr2CoNi2 | # generated using pymatgen
data_Mn3AlCr2CoNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.55893545
_cell_length_b 7.65283334
_cell_length_c 7.62661282
_cell_angle_alpha 59.47634147
_cell_angle_beta 61.00102845
_cell_angle_gamma 59.94561236
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Mn3AlCr2CoNi2
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Mn3AlCr2CoNi2
_symmetry_space_group... | 43.72 | [[0, 0, 3], [3, 0, 0], [3, 3, 3], [0, 3, 0]] | 4 | [3, 3, 3] | 0.027255 | contributors_union_within_tolerance | {"lattice": "fcc", "Ef_per_atom": -0.0098259656, "e_above_hull": 0.5067634309, "NIONS": 27, "magmom": "0.008 0.008 0.001 -0.679 -0.231 0.101 1.395 1.764 -0.273 -0.076 1.055 -0.520 -2.311 -2.124 -2.574 -2.206 -2.108 -1.899 1.613 2.222 2.111 -0.050 -0.182 -0.135 -0.174 0.015 -0.030", "nelements": 5, "chemical_system": "A... |
images/cantor_hea/ced40772366.png | ced40772366 | cantor_hea | HEA | Mn2Cr2CoSiNi3 | # generated using pymatgen
data_Mn2Cr2CoSiNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.60586920
_cell_length_b 7.46722471
_cell_length_c 7.51187762
_cell_angle_alpha 61.38938617
_cell_angle_beta 59.66974101
_cell_angle_gamma 59.98628717
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Mn2Cr2CoSiNi3
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Mn2Cr2CoSiNi3
_symmetry_space_group... | 44.02 | [[0, 0, 3], [3, 0, 0], [0, 3, 0]] | 3 | [3, 0, 0] | 0.001367 | contributors_union_within_tolerance | {"lattice": "fcc", "Ef_per_atom": -0.0735441567, "e_above_hull": 0.479984902, "NIONS": 27, "magmom": "-0.116 0.748 0.237 0.465 0.832 -0.169 -1.161 -1.590 -1.568 1.069 -2.425 -2.391 2.252 2.382 2.446 -0.106 -0.120 -0.161 0.020 -0.048 -0.080 -0.019 -0.009 -0.016 -0.008 -0.009 0.026", "nelements": 5, "chemical_system": "C... |
images/cantor_hea/ced40772438.png | ced40772438 | cantor_hea | HEA | AlFeCo3Si3Ni | # generated using pymatgen
data_AlFeCo3Si3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.58771619
_cell_length_b 7.51663621
_cell_length_c 7.70523591
_cell_angle_alpha 59.38687440
_cell_angle_beta 58.71848229
_cell_angle_gamma 61.66372603
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: AlFeCo3Si3Ni
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_AlFeCo3Si3Ni
_symmetry_space_group_n... | 43.75 | [[3, 0, 0], [3, 3, 3], [0, 3, 0], [0, 0, 3]] | 4 | [3, 3, 3] | 0.013397 | contributors_union_within_tolerance | {"lattice": "fcc", "Ef_per_atom": -0.2581131104, "e_above_hull": 0.3110700239, "NIONS": 27, "magmom": "-0.002 -0.008 -0.019 0.624 -0.030 -0.005 1.025 0.146 0.524 0.140 0.445 -0.011 1.322 1.386 1.559 0.042 0.045 0.018 -0.016 -0.003 -0.017 -0.024 -0.026 -0.013 -0.024 -0.018 -0.025", "nelements": 5, "chemical_system": "Al... |
images/cantor_hea/ced40772983.png | ced40772983 | cantor_hea | HEA | Al2CrFe2Si3Ni | # generated using pymatgen
data_Al2CrFe2Si3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.95334714
_cell_length_b 7.56548089
_cell_length_c 7.89009485
_cell_angle_alpha 62.68756239
_cell_angle_beta 59.41592822
_cell_angle_gamma 57.59393168
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Al2CrFe2Si3Ni
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Al2CrFe2Si3Ni
_symmetry_space_group... | 41.22 | [[2, 2, -1], [0, 0, 3]] | 2 | [2, 3, 3] | 0.028468 | contributors_union_within_tolerance | {"lattice": "fcc", "Ef_per_atom": -0.195538515, "e_above_hull": 0.305146585, "NIONS": 27, "magmom": "0.006 0.010 -0.003 -0.000 -0.001 0.001 0.797 -0.958 1.136 -0.564 0.328 0.367 -0.216 -0.923 1.650 0.076 -0.013 -0.022 0.000 -0.001 -0.012 0.001 -0.010 -0.014 0.004 0.001 -0.018", "nelements": 5, "chemical_system": "Al-Cr... |
images/cantor_hea/ced40773884.png | ced40773884 | cantor_hea | HEA | Mn3AlFeCoNi3 | # generated using pymatgen
data_Mn3AlFeCoNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.48027333
_cell_length_b 7.44970983
_cell_length_c 7.51934741
_cell_angle_alpha 110.04358317
_cell_angle_beta 109.64175317
_cell_angle_gamma 108.57757703
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Mn3AlFeCoNi3
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Mn3AlFeCoNi3
_symmetry_space_group_n... | 44.31 | [[3, 0, 0], [0, 3, -3], [3, 0, -3], [0, 0, 3], [0, 3, 0]] | 5 | [0, 3, -3] | 0.005189 | contributors_union_within_tolerance | {"lattice": "bcc", "Ef_per_atom": -0.0155987256, "e_above_hull": 0.3747171042, "NIONS": 27, "magmom": "-0.033 -0.045 -0.041 1.607 1.554 1.510 2.268 2.303 2.306 2.789 2.736 -2.665 2.883 2.279 2.944 3.115 2.196 2.625 0.557 0.430 0.531 0.307 0.471 0.528 0.281 0.456 0.426", "nelements": 5, "chemical_system": "Al-Co-Fe-Mn-N... |
images/cantor_hea/ced40775476.png | ced40775476 | cantor_hea | HEA | MnCr2Fe2(SiNi)2 | # generated using pymatgen
data_MnCr2Fe2(SiNi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39427785
_cell_length_b 7.33388392
_cell_length_c 7.35669846
_cell_angle_alpha 106.46951340
_cell_angle_beta 111.01118612
_cell_angle_gamma 110.83316107
_symmetry_Int_Tables_number 1
_chemical_formula_s... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: MnCr2Fe2(SiNi)2
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_MnCr2Fe2(SiNi)2
_symmetry_space_g... | 44.88 | [[3, 0, -3], [0, 0, 3], [3, -3, 0], [0, 3, 0]] | 4 | [0, 0, 3] | 0.008725 | contributors_union_within_tolerance | {"lattice": "bcc", "Ef_per_atom": -0.1315160676, "e_above_hull": 0.219074483, "NIONS": 27, "magmom": "-0.065 0.556 -0.602 -0.278 -0.073 0.293 -1.727 -1.843 -2.075 1.429 -1.618 1.253 1.980 1.681 -1.618 -0.013 -0.102 0.070 -0.058 0.016 0.052 0.000 0.004 -0.001 0.009 -0.015 0.003", "nelements": 5, "chemical_system": "Cr-F... |
images/cantor_hea/ced40776119.png | ced40776119 | cantor_hea | HEA | MnAl4CrFe2Ni | # generated using pymatgen
data_MnAl4CrFe2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.77305283
_cell_length_b 8.07001312
_cell_length_c 7.89339574
_cell_angle_alpha 122.15159251
_cell_angle_beta 85.08362432
_cell_angle_gamma 121.56384194
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: MnAl4CrFe2Ni
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_MnAl4CrFe2Ni
_symmetry_space_group_n... | 42.47 | [[3, 0, 0], [3, -3, 0]] | 2 | [3, 0, 0] | 0.023709 | contributors_union_within_tolerance | {"lattice": "bcc", "Ef_per_atom": -0.1390886813, "e_above_hull": 0.2469108044, "NIONS": 27, "magmom": "-0.001 -0.007 -0.014 0.008 -0.021 0.010 -0.019 -0.007 -0.007 -0.013 -0.021 -0.022 1.597 -1.806 1.910 -1.563 -1.808 -1.691 1.316 1.552 1.473 2.139 -2.336 2.619 0.033 0.054 -0.034", "nelements": 5, "chemical_system": "A... |
images/cantor_hea/ced40800990.png | ced40800990 | cantor_hea | HEA | Mn2AlCrCoSiNi2 | # generated using pymatgen
data_Mn2AlCrCoSiNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25866251
_cell_length_b 4.95765603
_cell_length_c 5.21288517
_cell_angle_alpha 120.54507708
_cell_angle_beta 120.38948159
_cell_angle_gamma 89.26671489
_symmetry_Int_Tables_number 1
_chemical_formula_str... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Mn2AlCrCoSiNi2
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Mn2AlCrCoSiNi2
_symmetry_space_gro... | 42.17 | [[2, 0, 0]] | 1 | [2, 0, 0] | 0.020153 | contributors_union_within_tolerance | {"lattice": "bcc", "Ef_per_atom": -0.1790485354, "e_above_hull": 0.463105537, "NIONS": 8, "magmom": "-0.021 0.988 2.121 -2.530 2.820 0.138 0.156 -0.032", "nelements": 6, "chemical_system": "Al-Co-Cr-Mn-Ni-Si", "elements": ["Al", "Co", "Cr", "Mn", "Ni", "Si"], "volume_per_atom": 11.9184809493, "e_per_atom": -7.002552672... |
images/cantor_hea/ced40801252.png | ced40801252 | cantor_hea | HEA | Mn3AlCr2CoNi | # generated using pymatgen
data_Mn3AlCr2CoNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03328794
_cell_length_b 5.27000515
_cell_length_c 5.06452385
_cell_angle_alpha 58.55582801
_cell_angle_beta 62.72309841
_cell_angle_gamma 58.26691009
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Mn3AlCr2CoNi
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Mn3AlCr2CoNi
_symmetry_space_group_n... | 43.34 | [[0, 0, 2], [2, 2, 2], [0, 2, 0]] | 3 | [2, 1, 2] | 0.020462 | contributors_union_within_tolerance | {"lattice": "fcc", "Ef_per_atom": 0.0056365087, "e_above_hull": 0.4876830112, "NIONS": 8, "magmom": "0.001 0.406 1.999 0.605 -1.981 -1.970 2.483 0.166", "nelements": 5, "chemical_system": "Al-Co-Cr-Mn-Ni", "elements": ["Al", "Co", "Cr", "Mn", "Ni"], "volume_per_atom": 11.7868053885, "e_per_atom": -7.7641900663, "space_... |
images/cantor_hea/ced40802216.png | ced40802216 | cantor_hea | HEA | MnAlCrFe3Co2 | # generated using pymatgen
data_MnAlCrFe3Co2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93514179
_cell_length_b 5.18215673
_cell_length_c 5.23446034
_cell_angle_alpha 57.10060511
_cell_angle_beta 59.26114094
_cell_angle_gamma 61.99442631
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: MnAlCrFe3Co2
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_MnAlCrFe3Co2
_symmetry_space_group_n... | 43.25 | [[0, 2, 0], [2, 2, 2]] | 2 | [2, 2, 2] | 0.055354 | contributors_union_within_tolerance | {"lattice": "fcc", "Ef_per_atom": 0.0029512235, "e_above_hull": 0.1794417498, "NIONS": 8, "magmom": "-0.037 1.239 0.926 -2.393 2.076 1.933 2.184 2.440", "nelements": 5, "chemical_system": "Al-Co-Cr-Fe-Mn", "elements": ["Al", "Co", "Cr", "Fe", "Mn"], "volume_per_atom": 11.6411748603, "e_per_atom": -7.6224104125, "space_... |
images/cantor_hea/ced40803420.png | ced40803420 | cantor_hea | HEA | Mn2Cr3CoSiNi | # generated using pymatgen
data_Mn2Cr3CoSiNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96602609
_cell_length_b 4.85091081
_cell_length_c 4.86233143
_cell_angle_alpha 105.99488100
_cell_angle_beta 110.59161992
_cell_angle_gamma 110.12474230
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Mn2Cr3CoSiNi
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Mn2Cr3CoSiNi
_symmetry_space_group_n... | 44.66 | [[0, 2, 0], [0, 0, 2], [2, 0, 0], [2, 0, -2]] | 4 | [0, 0, 2] | 0.046126 | contributors_union_within_tolerance | {"lattice": "bcc", "Ef_per_atom": -0.0682738667, "e_above_hull": 0.4676867885, "NIONS": 8, "magmom": "0.957 1.726 -1.324 1.702 -0.790 2.764 0.421 0.001", "nelements": 5, "chemical_system": "Co-Cr-Mn-Ni-Si", "elements": ["Co", "Cr", "Mn", "Ni", "Si"], "volume_per_atom": 11.4850350215, "e_per_atom": -8.11105234, "space_g... |
images/cantor_hea/ced40803444.png | ced40803444 | cantor_hea | HEA | Mn3Al2CrFeCo | # generated using pymatgen
data_Mn3Al2CrFeCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89273147
_cell_length_b 4.96091663
_cell_length_c 5.09681845
_cell_angle_alpha 111.48149854
_cell_angle_beta 107.39535368
_cell_angle_gamma 109.32470261
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Mn3Al2CrFeCo
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Mn3Al2CrFeCo
_symmetry_space_group_n... | 45.17 | [[2, 0, -2], [2, -2, 0], [0, 2, 0]] | 3 | [2, -2, 0] | 0.003022 | contributors_union_within_tolerance | {"lattice": "bcc", "Ef_per_atom": -0.0124669375, "e_above_hull": 0.2320527167, "NIONS": 8, "magmom": "-0.009 -0.025 0.336 0.845 1.850 -2.122 0.047 2.174", "nelements": 5, "chemical_system": "Al-Co-Cr-Fe-Mn", "elements": ["Al", "Co", "Cr", "Fe", "Mn"], "volume_per_atom": 11.9238553077, "e_per_atom": -7.4116101688, "spac... |
images/cantor_hea/ced40803709.png | ced40803709 | cantor_hea | HEA | Al3CrFe2CoSi | # generated using pymatgen
data_Al3CrFe2CoSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93862822
_cell_length_b 4.96383919
_cell_length_c 5.77434520
_cell_angle_alpha 125.53272698
_cell_angle_beta 125.28414408
_cell_angle_gamma 70.39121201
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Al3CrFe2CoSi
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Al3CrFe2CoSi
_symmetry_space_group_n... | 44.84 | [[2, 0, -2], [2, 2, -2], [0, 2, 0], [2, 0, 0]] | 4 | [2, 2, -2] | 0.036313 | contributors_union_within_tolerance | {"lattice": "bcc", "Ef_per_atom": -0.333055415, "e_above_hull": 0.1231304829, "NIONS": 8, "magmom": "-0.014 -0.014 -0.014 0.016 1.923 0.579 0.600 -0.037", "nelements": 5, "chemical_system": "Al-Co-Cr-Fe-Si", "elements": ["Al", "Co", "Cr", "Fe", "Si"], "volume_per_atom": 11.7542310275, "e_per_atom": -6.54174481, "space_... |
images/cantor_hea/ced40811850.png | ced40811850 | cantor_hea | HEA | AlCrFeCoNi4 | # generated using pymatgen
data_AlCrFeCoNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.10525884
_cell_length_b 10.13445194
_cell_length_c 10.11776500
_cell_angle_alpha 60.16575589
_cell_angle_beta 60.39745568
_cell_angle_gamma 60.28808910
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: AlCrFeCoNi4
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_AlCrFeCoNi4
_symmetry_space_group_nam... | 43.64 | [[0, 4, 0], [0, 0, 4], [4, 0, 0], [4, 4, 4]] | 4 | [0, 4, 0] | 0.008493 | contributors_union_within_tolerance | {"lattice": "fcc", "Ef_per_atom": -0.0877796947, "e_above_hull": 0.5251811766, "NIONS": 64, "magmom": "-0.021 -0.008 -0.010 -0.014 -0.010 -0.001 -0.009 -0.026 1.113 1.357 1.064 0.812 1.489 1.284 0.638 1.629 -2.126 -1.868 1.711 -2.211 -2.063 -1.985 -2.040 -1.851 2.345 2.100 2.615 2.298 2.485 2.156 2.084 2.345 0.140 0.06... |
images/cantor_hea/ced40812889.png | ced40812889 | cantor_hea | HEA | MnAlFe3SiNi2 | # generated using pymatgen
data_MnAlFe3SiNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.05098038
_cell_length_b 10.23796770
_cell_length_c 10.08371028
_cell_angle_alpha 59.75604174
_cell_angle_beta 60.78495496
_cell_angle_gamma 60.06134895
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: MnAlFe3SiNi2
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_MnAlFe3SiNi2
_symmetry_space_group_n... | 43.82 | [[0, 0, 4], [4, 0, 0], [4, 4, 4]] | 3 | [0, 0, 4] | 0.001769 | contributors_union_within_tolerance | {"lattice": "fcc", "Ef_per_atom": -0.1695353852, "e_above_hull": 0.1990385214, "NIONS": 64, "magmom": "-0.041 -0.055 -0.044 -0.035 -0.040 -0.010 -0.048 -0.026 2.081 1.469 2.201 2.186 1.921 2.239 2.168 2.257 1.875 1.678 1.892 1.570 2.409 2.060 1.818 1.758 2.090 1.841 2.004 1.301 1.979 1.666 2.190 1.904 2.154 1.967 2.525... |
images/cantor_hea/ced40813231.png | ced40813231 | cantor_hea | HEA | MnAl2Cr2Fe2Si | # generated using pymatgen
data_MnAl2Cr2Fe2Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.39905797
_cell_length_b 10.58749516
_cell_length_c 10.25637327
_cell_angle_alpha 59.13612817
_cell_angle_beta 61.81487857
_cell_angle_gamma 58.71337631
_symmetry_Int_Tables_number 1
_chemical_formula_str... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: MnAl2Cr2Fe2Si
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_MnAl2Cr2Fe2Si
_symmetry_space_group... | 42.76 | [[4, 4, 4], [0, 4, 0], [0, 0, 4]] | 3 | [0, 4, 0] | 0.00903 | contributors_union_within_tolerance | {"lattice": "fcc", "Ef_per_atom": -0.0599401212, "e_above_hull": 0.2852260849, "NIONS": 64, "magmom": "0.014 0.006 -0.003 -0.011 -0.014 -0.005 0.014 -0.037 -0.022 0.004 -0.009 -0.021 0.004 -0.004 -0.015 -0.036 -0.115 0.154 0.132 -1.475 -1.544 1.338 -0.495 -1.434 0.988 1.591 -1.593 1.176 -1.169 -1.028 1.015 -0.835 -1.41... |
images/cantor_hea/ced40814384.png | ced40814384 | cantor_hea | HEA | Mn2Al2FeSiNi2 | # generated using pymatgen
data_Mn2Al2FeSiNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.05192762
_cell_length_b 10.02489540
_cell_length_c 10.10949299
_cell_angle_alpha 105.83237332
_cell_angle_beta 108.44173150
_cell_angle_gamma 113.54847793
_symmetry_Int_Tables_number 1
_chemical_formula_... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Mn2Al2FeSiNi2
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Mn2Al2FeSiNi2
_symmetry_space_group... | 44.48 | [[0, 4, 0], [4, 0, -4]] | 2 | [4, 1, -3] | 0.020625 | contributors_union_within_tolerance | {"lattice": "bcc", "Ef_per_atom": -0.1938335062, "e_above_hull": 0.3170435873, "NIONS": 64, "magmom": "-0.021 -0.037 -0.002 -0.030 -0.049 -0.040 -0.028 -0.013 -0.041 -0.021 -0.056 -0.030 -0.025 -0.026 -0.043 -0.029 1.890 2.004 1.806 1.916 2.117 1.852 2.230 1.935 2.307 2.566 1.363 1.324 2.444 2.593 2.668 1.616 -1.529 3.... |
images/cantor_hea/ced41273278.png | ced41273278 | cantor_hea | HEA | MnAl2Fe2Co3Si | # generated using pymatgen
data_MnAl2Fe2Co3Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.43984868
_cell_length_b 7.56284251
_cell_length_c 7.45245808
_cell_angle_alpha 109.28570282
_cell_angle_beta 111.64563386
_cell_angle_gamma 108.56379840
_symmetry_Int_Tables_number 1
_chemical_formula_str... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: MnAl2Fe2Co3Si
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_MnAl2Fe2Co3Si
_symmetry_space_group... | 44.06 | [[0, 3, 0], [3, 0, -3]] | 2 | [2, -3, -1] | 0.042692 | contributors_union_within_tolerance | {"lattice": "bcc", "Ef_per_atom": -0.1766135057, "e_above_hull": 0.2629275367, "NIONS": 27, "magmom": "-0.038 -0.038 -0.041 -0.045 -0.046 -0.037 1.228 0.715 1.044 1.138 0.962 1.205 0.993 1.490 1.541 2.228 1.532 2.397 2.372 2.015 1.988 2.578 2.246 2.298 -0.046 -0.036 -0.048", "nelements": 5, "chemical_system": "Al-Co-Fe... |
images/cantor_hea/ced41333307.png | ced41333307 | cantor_hea | HEA | Mn2Cr2FeCoSi2 | # generated using pymatgen
data_Mn2Cr2FeCoSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95254862
_cell_length_b 4.86463913
_cell_length_c 5.59954851
_cell_angle_alpha 54.94967876
_cell_angle_beta 54.29333475
_cell_angle_gamma 70.76370690
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Mn2Cr2FeCoSi2
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Mn2Cr2FeCoSi2
_symmetry_space_group... | 45.06 | [[2, 0, 2], [2, 0, 0], [2, 2, 2]] | 3 | [2, 0, 2] | 0.017411 | contributors_union_within_tolerance | {"lattice": "fcc", "Ef_per_atom": -0.2488603086, "e_above_hull": 0.1283376458, "NIONS": 8, "magmom": "0.697 1.203 -1.261 0.851 2.452 -0.958 0.002 0.005", "nelements": 5, "chemical_system": "Co-Cr-Fe-Mn-Si", "elements": ["Co", "Cr", "Fe", "Mn", "Si"], "volume_per_atom": 11.2095437349, "e_per_atom": -8.1306313638, "space... |
images/cantor_hea/ced41336242.png | ced41336242 | cantor_hea | HEA | AlCr6Si | # generated using pymatgen
data_AlCr6Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15793468
_cell_length_b 5.15793468
_cell_length_c 5.25450287
_cell_angle_alpha 59.37871569
_cell_angle_beta 59.37871569
_cell_angle_gamma 58.15056961
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: AlCr6Si
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_AlCr6Si
_symmetry_space_group_name_H-M ... | 42.31 | [[2, 2, 2], [0, 0, 2]] | 2 | [2, 2, 2] | 0.025222 | contributors_union_within_tolerance | {"lattice": "fcc", "Ef_per_atom": 0.1283052869, "e_above_hull": 0.358579955, "NIONS": 8, "magmom": "0.000 -0.009 -0.009 0.021 -0.009 -0.009 0.022 0.000", "nelements": 3, "chemical_system": "Al-Cr-Si", "elements": ["Al", "Cr", "Si"], "volume_per_atom": 12.0616882385, "e_per_atom": -8.1320756988, "space_group_number": 71... |
images/cantor_hea/ced41336495.png | ced41336495 | cantor_hea | HEA | Mn4Cr3Si | # generated using pymatgen
data_Mn4Cr3Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06036167
_cell_length_b 5.05545529
_cell_length_c 5.05269982
_cell_angle_alpha 60.01802844
_cell_angle_beta 60.05007313
_cell_angle_gamma 60.49862590
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Mn4Cr3Si
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Mn4Cr3Si
_symmetry_space_group_name_H-M ... | 43.89 | [[2, 0, 0], [0, 2, 0], [0, 0, 2], [2, 2, 2]] | 4 | [0, 0, 2] | 0.036662 | contributors_union_within_tolerance | {"lattice": "fcc", "Ef_per_atom": 0.0546294298, "e_above_hull": 0.2347842916, "NIONS": 8, "magmom": "-0.458 0.775 -0.458 1.886 -1.697 -0.968 -1.697 0.039", "nelements": 3, "chemical_system": "Cr-Mn-Si", "elements": ["Cr", "Mn", "Si"], "volume_per_atom": 11.4734810584, "e_per_atom": -8.669767015, "space_group_number": 1... |
images/cantor_hea/ced41336668.png | ced41336668 | cantor_hea | HEA | MnCoSi6 | # generated using pymatgen
data_MnCoSi6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06181102
_cell_length_b 4.93328354
_cell_length_c 4.93328354
_cell_angle_alpha 104.38042821
_cell_angle_beta 114.17882810
_cell_angle_gamma 114.17882810
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: MnCoSi6
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_MnCoSi6
_symmetry_space_group_name_H-M ... | 39.96 | [[2, 0, -2], [2, 0, 0]] | 2 | [2, 0, -2] | 0.019007 | contributors_union_within_tolerance | {"lattice": "bcc", "Ef_per_atom": 0.3078672929, "e_above_hull": 0.6323949103, "NIONS": 8, "magmom": "-0.061 1.941 -0.023 -0.023 -0.007 -0.007 -0.007 -0.023", "nelements": 3, "chemical_system": "Co-Mn-Si", "elements": ["Co", "Mn", "Si"], "volume_per_atom": 13.2911767604, "e_per_atom": -5.7631250175, "space_group_number"... |
images/cantor_hea/ced41337026.png | ced41337026 | cantor_hea | HEA | FeSiNi6 | # generated using pymatgen
data_FeSiNi6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87395825
_cell_length_b 4.85563066
_cell_length_c 4.85555686
_cell_angle_alpha 109.39471022
_cell_angle_beta 109.54662644
_cell_angle_gamma 109.54839024
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: FeSiNi6
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_FeSiNi6
_symmetry_space_group_name_H-M ... | 45.74 | [[2, -2, 0], [2, 0, 0], [2, 0, -2], [0, 2, 0], [0, 2, -2], [0, 0, 2]] | 6 | [0, 2, 0] | 0.055313 | contributors_union_within_tolerance | {"lattice": "bcc", "Ef_per_atom": -0.1260277381, "e_above_hull": 0.1510277325, "NIONS": 8, "magmom": "2.470 0.524 0.211 0.209 0.525 0.525 0.209 -0.029", "nelements": 3, "chemical_system": "Fe-Ni-Si", "elements": ["Fe", "Ni", "Si"], "volume_per_atom": 11.0470287017, "e_per_atom": -5.9348791762, "space_group_number": 166... |
images/cantor_hea/ced41337079.png | ced41337079 | cantor_hea | HEA | Al2(FeCo)3 | # generated using pymatgen
data_Al2(FeCo)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93675744
_cell_length_b 5.07737775
_cell_length_c 4.89703160
_cell_angle_alpha 110.26893652
_cell_angle_beta 108.53168825
_cell_angle_gamma 110.02453214
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Al2(FeCo)3
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Al2(FeCo)3
_symmetry_space_group_name_... | 44.24 | [[0, 2, 0], [2, -2, 0], [0, 2, -2]] | 3 | [0, 2, -2] | 0.061599 | contributors_union_within_tolerance | {"lattice": "bcc", "Ef_per_atom": -0.1321984906, "e_above_hull": 0.1932178925, "NIONS": 8, "magmom": "-0.042 -0.039 1.414 1.455 1.455 2.340 2.189 2.340", "nelements": 3, "chemical_system": "Al-Co-Fe", "elements": ["Al", "Co", "Fe"], "volume_per_atom": 11.7486985441, "e_per_atom": -6.7977018188, "space_group_number": 12... |
images/cantor_hea/ced41344807.png | ced41344807 | cantor_hea | HEA | Mn4AlCr2Fe | # generated using pymatgen
data_Mn4AlCr2Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09871927
_cell_length_b 5.10505867
_cell_length_c 5.13020984
_cell_angle_alpha 59.96702925
_cell_angle_beta 60.00857469
_cell_angle_gamma 59.91306898
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Mn4AlCr2Fe
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Mn4AlCr2Fe
_symmetry_space_group_name_... | 43.44 | [[0, 0, 2], [2, 2, 2], [0, 2, 0], [2, 0, 0]] | 4 | [0, 2, 0] | 0.021327 | contributors_union_within_tolerance | {"lattice": "fcc", "Ef_per_atom": 0.1053514841, "e_above_hull": 0.2009452815, "NIONS": 8, "magmom": "-0.030 0.930 0.217 1.517 1.949 -2.074 -1.813 1.097", "nelements": 4, "chemical_system": "Al-Cr-Fe-Mn", "elements": ["Al", "Cr", "Fe", "Mn"], "volume_per_atom": 11.7930391677, "e_per_atom": -8.253650055, "space_group_num... |
images/cantor_hea/ced41344863.png | ced41344863 | cantor_hea | HEA | AlCr3(CoNi)2 | # generated using pymatgen
data_AlCr3(CoNi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07604549
_cell_length_b 4.94972946
_cell_length_c 5.15480464
_cell_angle_alpha 62.04096367
_cell_angle_beta 58.99918596
_cell_angle_gamma 59.93283284
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: AlCr3(CoNi)2
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_AlCr3(CoNi)2
_symmetry_space_group_n... | 44.06 | [[2, 2, 2], [0, 2, 0], [2, 0, 0]] | 3 | [0, 2, 0] | 0.039054 | contributors_union_within_tolerance | {"lattice": "fcc", "Ef_per_atom": 0.0097367463, "e_above_hull": 0.2061094894, "NIONS": 8, "magmom": "0.006 -0.830 -0.320 -1.947 1.213 0.898 -0.175 -0.043", "nelements": 4, "chemical_system": "Al-Co-Cr-Ni", "elements": ["Al", "Co", "Cr", "Ni"], "volume_per_atom": 11.5145104496, "e_per_atom": -7.14174783, "space_group_nu... |
images/cantor_hea/ced41344988.png | ced41344988 | cantor_hea | HEA | MnAl(FeCo)3 | # generated using pymatgen
data_MnAl(FeCo)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17282357
_cell_length_b 5.22150829
_cell_length_c 5.06160082
_cell_angle_alpha 61.91960209
_cell_angle_beta 60.00193546
_cell_angle_gamma 57.02608162
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: MnAl(FeCo)3
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_MnAl(FeCo)3
_symmetry_space_group_nam... | 42.91 | [[0, 0, 2], [0, 2, 0], [2, 2, 2]] | 3 | [0, 0, 2] | 0.013799 | contributors_union_within_tolerance | {"lattice": "fcc", "Ef_per_atom": -0.0223314246, "e_above_hull": 0.1749438924, "NIONS": 8, "magmom": "-0.070 1.505 1.526 1.575 2.501 2.490 2.598 2.823", "nelements": 4, "chemical_system": "Al-Co-Fe-Mn", "elements": ["Al", "Co", "Fe", "Mn"], "volume_per_atom": 11.9431051921, "e_per_atom": -7.34167813, "space_group_numbe... |
images/cantor_hea/ced41345091.png | ced41345091 | cantor_hea | HEA | MnAl(Fe2Si)2 | # generated using pymatgen
data_MnAl(Fe2Si)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22988036
_cell_length_b 5.19779990
_cell_length_c 4.93039005
_cell_angle_alpha 58.08750285
_cell_angle_beta 58.04149641
_cell_angle_gamma 59.89576330
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: MnAl(Fe2Si)2
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_MnAl(Fe2Si)2
_symmetry_space_group_n... | 42.88 | [[2, 0, 0], [2, 2, 2], [0, 2, 0]] | 3 | [2, 0, 0] | 0.036805 | contributors_union_within_tolerance | {"lattice": "fcc", "Ef_per_atom": -0.1481104327, "e_above_hull": 0.2604708912, "NIONS": 8, "magmom": "-0.022 1.841 1.115 -0.964 1.096 1.790 -0.016 -0.035", "nelements": 4, "chemical_system": "Al-Fe-Mn-Si", "elements": ["Al", "Fe", "Mn", "Si"], "volume_per_atom": 11.4794386564, "e_per_atom": -7.2148961012, "space_group_... |
images/cantor_hea/ced41345441.png | ced41345441 | cantor_hea | HEA | Al2Co2Si3Ni | # generated using pymatgen
data_Al2Co2Si3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99034518
_cell_length_b 5.48716002
_cell_length_c 5.34036289
_cell_angle_alpha 60.03524505
_cell_angle_beta 56.84140932
_cell_angle_gamma 57.33902014
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Al2Co2Si3Ni
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Al2Co2Si3Ni
_symmetry_space_group_nam... | 49.95 | [[2, 2, 0], [2, 0, 2], [0, 2, 2]] | 3 | [2, 0, 2] | 0.03976 | contributors_union_within_tolerance | {"lattice": "fcc", "Ef_per_atom": -0.1594502094, "e_above_hull": 0.3750558787, "NIONS": 8, "magmom": "-0.001 0.000 0.032 0.058 0.011 -0.000 0.001 -0.000", "nelements": 4, "chemical_system": "Al-Co-Ni-Si", "elements": ["Al", "Co", "Ni", "Si"], "volume_per_atom": 12.3299023849, "e_per_atom": -5.5736401488, "space_group_n... |
images/cantor_hea/ced41345974.png | ced41345974 | cantor_hea | HEA | Al4CrFe2Ni | # generated using pymatgen
data_Al4CrFe2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31774579
_cell_length_b 5.17705506
_cell_length_c 5.13615259
_cell_angle_alpha 62.94171728
_cell_angle_beta 61.62124220
_cell_angle_gamma 61.01983147
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Al4CrFe2Ni
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Al4CrFe2Ni
_symmetry_space_group_name_... | 41.75 | [[0, 2, 0], [0, 0, 2]] | 2 | [1, 2, 2] | 0.011257 | contributors_union_within_tolerance | {"lattice": "fcc", "Ef_per_atom": -0.160028905, "e_above_hull": 0.24222663, "NIONS": 8, "magmom": "0.015 0.009 0.042 0.014 -2.003 2.054 -1.680 -0.005", "nelements": 4, "chemical_system": "Al-Cr-Fe-Ni", "elements": ["Al", "Cr", "Fe", "Ni"], "volume_per_atom": 13.0115252008, "e_per_atom": -5.9629023188, "space_group_numb... |
images/cantor_hea/ced41346248.png | ced41346248 | cantor_hea | HEA | AlCr5CoNi | # generated using pymatgen
data_AlCr5CoNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03065607
_cell_length_b 4.86531814
_cell_length_c 5.03290973
_cell_angle_alpha 110.64714899
_cell_angle_beta 109.21720771
_cell_angle_gamma 110.57851423
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: AlCr5CoNi
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_AlCr5CoNi
_symmetry_space_group_name_H-... | 44.57 | [[0, 2, -2], [2, -2, 0]] | 2 | [0, 2, -2] | 0.008608 | contributors_union_within_tolerance | {"lattice": "bcc", "Ef_per_atom": 0.0375445369, "e_above_hull": 0.2108790151, "NIONS": 8, "magmom": "0.001 -0.649 -0.264 0.020 0.594 -0.288 0.394 0.118", "nelements": 4, "chemical_system": "Al-Co-Cr-Ni", "elements": ["Al", "Co", "Cr", "Ni"], "volume_per_atom": 11.5453338391, "e_per_atom": -7.9221099562, "space_group_nu... |
images/cantor_hea/ced41346257.png | ced41346257 | cantor_hea | HEA | AlCrFe5Ni | # generated using pymatgen
data_AlCrFe5Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95366531
_cell_length_b 4.95366531
_cell_length_c 4.95366531
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: AlCrFe5Ni
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_AlCrFe5Ni
_symmetry_space_group_name_H-... | 44.79 | [[2, 0, 0], [2, 0, -2]] | 2 | [2, 0, 0] | 0.026651 | contributors_union_within_tolerance | {"lattice": "bcc", "Ef_per_atom": -0.03251138, "e_above_hull": 0.1332639675, "NIONS": 8, "magmom": "-0.029 -1.777 2.047 2.323 2.346 2.047 2.323 0.471", "nelements": 4, "chemical_system": "Al-Cr-Fe-Ni", "elements": ["Al", "Cr", "Fe", "Ni"], "volume_per_atom": 11.696828, "e_per_atom": -7.5195859038, "space_group_number":... |
images/cantor_hea/ced41346725.png | ced41346725 | cantor_hea | HEA | Mn3AlFeCo3 | # generated using pymatgen
data_Mn3AlFeCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95366531
_cell_length_b 4.95366531
_cell_length_c 4.95366531
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Mn3AlFeCo3
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Mn3AlFeCo3
_symmetry_space_group_name_... | 44.79 | [[2, 0, 0], [2, 0, -2]] | 2 | [2, 0, 0] | 0.026651 | contributors_union_within_tolerance | {"lattice": "bcc", "Ef_per_atom": -0.0006595563, "e_above_hull": 0.1922771119, "NIONS": 8, "magmom": "-0.060 1.413 1.413 1.715 2.392 2.294 2.238 2.238", "nelements": 4, "chemical_system": "Al-Co-Fe-Mn", "elements": ["Al", "Co", "Fe", "Mn"], "volume_per_atom": 11.696828, "e_per_atom": -7.5048922762, "space_group_number"... |
images/cantor_hea/ced41347293.png | ced41347293 | cantor_hea | HEA | MnFe2SiNi4 | # generated using pymatgen
data_MnFe2SiNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00729449
_cell_length_b 4.95610504
_cell_length_c 4.99965612
_cell_angle_alpha 118.33441805
_cell_angle_beta 118.79310032
_cell_angle_gamma 91.75207811
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: MnFe2SiNi4
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_MnFe2SiNi4
_symmetry_space_group_name_... | 44.04 | [[2, 0, 0], [2, 0, -2], [0, 2, 0]] | 3 | [2, 0, -2] | 0.013021 | contributors_union_within_tolerance | {"lattice": "bcc", "Ef_per_atom": -0.1764582346, "e_above_hull": 0.0812116028, "NIONS": 8, "magmom": "2.285 2.525 2.914 0.465 0.517 0.601 0.429 -0.070", "nelements": 4, "chemical_system": "Fe-Mn-Ni-Si", "elements": ["Fe", "Mn", "Ni", "Si"], "volume_per_atom": 11.2679530565, "e_per_atom": -6.7706246925, "space_group_num... |
images/cantor_hea/ced41359773.png | ced41359773 | cantor_hea | HEA | Mn4Si5 | # generated using pymatgen
data_Mn4Si5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54424696
_cell_length_b 7.41854152
_cell_length_c 7.50053740
_cell_angle_alpha 111.44908602
_cell_angle_beta 113.33784709
_cell_angle_gamma 102.85857840
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Mn4Si5
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Mn4Si5
_symmetry_space_group_name_H-M 'P... | 43.49 | [[3, 0, 0], [3, 0, -3], [0, 3, 0]] | 3 | [3, 0, -3] | 0.058907 | contributors_union_within_tolerance | {"lattice": "bcc", "Ef_per_atom": -0.1467766384, "e_above_hull": 0.3034184406, "NIONS": 27, "magmom": "0.038 1.060 -1.492 2.140 0.175 1.146 2.172 1.119 2.167 0.235 -1.032 -0.858 -0.007 -0.035 -0.017 -0.038 -0.033 0.000 -0.010 -0.014 -0.016 0.011 -0.020 0.001 -0.020 -0.039 -0.001", "nelements": 2, "chemical_system": "Mn... |
images/cantor_hea/ced41375627.png | ced41375627 | cantor_hea | HEA | Al2Cr2Fe5 | # generated using pymatgen
data_Al2Cr2Fe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.43246721
_cell_length_b 7.46433545
_cell_length_c 7.53456916
_cell_angle_alpha 109.70486134
_cell_angle_beta 109.49262588
_cell_angle_gamma 109.22807629
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Al2Cr2Fe5
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Al2Cr2Fe5
_symmetry_space_group_name_H-... | 44.71 | [[3, 0, -3], [0, 3, 0], [3, 0, 0], [3, -3, 0]] | 4 | [3, -2, 1] | 0.001916 | contributors_union_within_tolerance | {"lattice": "bcc", "Ef_per_atom": -0.0630149411, "e_above_hull": 0.1071917033, "NIONS": 27, "magmom": "-0.038 -0.028 -0.022 -0.033 -0.039 -0.017 -0.047 -0.358 -0.660 -1.262 0.049 -0.345 2.117 2.121 1.861 1.912 2.192 1.857 1.911 1.898 2.219 1.981 1.974 2.168 1.566 2.175 2.087", "nelements": 3, "chemical_system": "Al-Cr-... |
images/cantor_hea/ced41375674.png | ced41375674 | cantor_hea | HEA | Al2Cr3Co4 | # generated using pymatgen
data_Al2Cr3Co4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40792802
_cell_length_b 7.40281725
_cell_length_c 7.38997680
_cell_angle_alpha 108.36914221
_cell_angle_beta 109.21027279
_cell_angle_gamma 110.21225689
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Al2Cr3Co4
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Al2Cr3Co4
_symmetry_space_group_name_H-... | 44.72 | [[0, 0, 3], [0, 3, 0], [3, -3, 0], [3, 0, 0]] | 4 | [0, 3, 0] | 0.000019 | contributors_union_within_tolerance | {"lattice": "bcc", "Ef_per_atom": -0.0111165856, "e_above_hull": 0.2536404933, "NIONS": 27, "magmom": "0.005 0.017 0.009 0.009 0.009 0.016 -0.386 -1.140 -0.699 -1.105 -1.142 -1.116 -1.175 -1.247 -1.203 -1.447 -1.048 -1.394 0.049 -0.644 0.102 -0.136 -0.645 0.122 -0.829 0.285 -1.036", "nelements": 3, "chemical_system": "... |
images/cantor_hea/ced41406441.png | ced41406441 | cantor_hea | HEA | Mn3Al5Cr | # generated using pymatgen
data_Mn3Al5Cr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.04546945
_cell_length_b 8.07120239
_cell_length_c 7.98393054
_cell_angle_alpha 60.79030282
_cell_angle_beta 61.45704778
_cell_angle_gamma 59.99822692
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Mn3Al5Cr
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Mn3Al5Cr
_symmetry_space_group_name_H-M ... | 40.85 | [[0, 0, 3], [3, 0, 0], [0, 3, 0]] | 3 | [0, 0, 3] | 0.001403 | contributors_union_within_tolerance | {"lattice": "fcc", "Ef_per_atom": -0.0759923195, "e_above_hull": 0.1780730748, "NIONS": 27, "magmom": "-0.002 0.001 0.012 0.022 0.005 0.007 0.015 0.019 -0.003 0.005 0.001 -0.007 0.003 -0.009 0.011 -1.925 1.931 -1.795 -1.837 2.473 2.524 -1.952 -2.198 -2.315 -2.258 2.653 2.254", "nelements": 3, "chemical_system": "Al-Cr-... |
images/cantor_hea/ced41406888.png | ced41406888 | cantor_hea | HEA | Fe(CoSi3)2 | # generated using pymatgen
data_Fe(CoSi3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.90400191
_cell_length_b 7.44673738
_cell_length_c 7.71044384
_cell_angle_alpha 59.86294416
_cell_angle_beta 62.91378829
_cell_angle_gamma 60.89494811
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Fe(CoSi3)2
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Fe(CoSi3)2
_symmetry_space_group_name_... | 42.32 | [[0, 0, 3]] | 1 | [0, 0, 3] | 0.030199 | contributors_union_within_tolerance | {"lattice": "fcc", "Ef_per_atom": -0.0613753059, "e_above_hull": 0.3998381271, "NIONS": 27, "magmom": "0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000", "nelements": 3, "chemical_system": "C... |
images/cantor_hea/ced41425701.png | ced41425701 | cantor_hea | HEA | Fe2Co5Si2 | # generated using pymatgen
data_Fe2Co5Si2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29243174
_cell_length_b 7.39128111
_cell_length_c 7.26488047
_cell_angle_alpha 112.51849901
_cell_angle_beta 104.30970471
_cell_angle_gamma 111.41241992
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Fe2Co5Si2
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Fe2Co5Si2
_symmetry_space_group_name_H-... | 44.81 | [[0, 3, -3], [3, 0, 0], [3, -3, 0]] | 3 | [3, 0, 0] | 0.038337 | contributors_union_within_tolerance | {"lattice": "bcc", "Ef_per_atom": -0.1644698431, "e_above_hull": 0.1587264214, "NIONS": 27, "magmom": "0.475 1.514 1.398 1.188 0.900 1.151 1.404 1.310 1.092 1.212 1.393 1.502 0.978 1.490 0.876 2.544 2.265 2.068 2.394 1.770 2.475 -0.053 -0.051 -0.046 -0.043 -0.060 -0.062", "nelements": 3, "chemical_system": "Co-Fe-Si", ... |
images/cantor_hea/ced41425756.png | ced41425756 | cantor_hea | HEA | Al(CrSi)4 | # generated using pymatgen
data_Al(CrSi)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.76375748
_cell_length_b 7.94309510
_cell_length_c 7.74914690
_cell_angle_alpha 59.02166760
_cell_angle_beta 63.53960865
_cell_angle_gamma 58.41100104
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Al(CrSi)4
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Al(CrSi)4
_symmetry_space_group_name_H-... | 42.2 | [[0, 0, 3], [3, 0, 0]] | 2 | [3, 0, 0] | 0.040159 | contributors_union_within_tolerance | {"lattice": "fcc", "Ef_per_atom": -0.052608213, "e_above_hull": 0.2840137941, "NIONS": 27, "magmom": "-0.001 -0.001 -0.000 -0.015 0.070 0.073 -0.328 0.126 0.015 -0.022 0.010 0.081 0.029 -0.359 0.056 -0.001 -0.003 -0.003 0.003 -0.002 -0.000 -0.001 0.001 0.001 0.001 0.000 0.000", "nelements": 3, "chemical_system": "Al-Cr... |
images/cantor_hea/ced41433757.png | ced41433757 | cantor_hea | HEA | Mn2AlCr2CoSi2 | # generated using pymatgen
data_Mn2AlCr2CoSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.19028973
_cell_length_b 10.07199337
_cell_length_c 10.56059846
_cell_angle_alpha 59.42172584
_cell_angle_beta 58.74991129
_cell_angle_gamma 61.75993829
_symmetry_Int_Tables_number 1
_chemical_formula_str... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Mn2AlCr2CoSi2
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Mn2AlCr2CoSi2
_symmetry_space_group... | 43.29 | [[4, 4, 4], [4, 0, 0], [0, 4, 0]] | 3 | [4, 1, 4] | 0.006153 | contributors_union_within_tolerance | {"lattice": "fcc", "Ef_per_atom": -0.115457325, "e_above_hull": 0.3234020768, "NIONS": 64, "magmom": "0.030 0.003 0.007 0.005 -0.001 0.007 -0.002 -0.005 -0.436 0.224 0.119 0.423 -0.019 0.389 -0.084 -0.195 -1.255 0.670 0.361 -0.617 -0.679 -0.941 0.173 0.241 1.375 -0.447 -0.337 0.098 -0.575 -1.431 -1.707 1.020 -0.679 -1.... |
images/cantor_hea/ced41433821.png | ced41433821 | cantor_hea | HEA | MnAl2CrFe3Ni | # generated using pymatgen
data_MnAl2CrFe3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.02867249
_cell_length_b 9.98757798
_cell_length_c 9.98223442
_cell_angle_alpha 109.39529665
_cell_angle_beta 109.11589548
_cell_angle_gamma 109.66797805
_symmetry_Int_Tables_number 1
_chemical_formula_str... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: MnAl2CrFe3Ni
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_MnAl2CrFe3Ni
_symmetry_space_group_n... | 44.4 | [[4, 0, 0], [0, 0, 4], [4, -4, 0], [0, 4, 0], [4, 0, -4], [0, 4, -4]] | 6 | [0, 4, 0] | 0.004935 | contributors_union_within_tolerance | {"lattice": "bcc", "Ef_per_atom": -0.0667650583, "e_above_hull": 0.2018465667, "NIONS": 64, "magmom": "-0.009 -0.019 0.001 -0.034 -0.011 -0.030 -0.019 -0.032 -0.013 -0.017 -0.012 -0.013 -0.010 -0.029 -0.015 -0.009 -0.590 0.895 -0.779 -1.007 1.402 -0.394 -1.562 0.106 -2.141 -2.326 -1.597 -1.880 -1.633 2.141 0.211 -2.040... |
images/cantor_hea/ced41434926.png | ced41434926 | cantor_hea | HEA | FeCo5Si3 | # generated using pymatgen
data_FeCo5Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38288766
_cell_length_b 7.18398964
_cell_length_c 7.34584190
_cell_angle_alpha 108.30883438
_cell_angle_beta 110.30313056
_cell_angle_gamma 110.28508219
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: FeCo5Si3
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_FeCo5Si3
_symmetry_space_group_name_H-M ... | 45.51 | [[0, 0, 3], [3, -3, 0], [3, 0, 0]] | 3 | [3, -3, 0] | 0.042874 | contributors_union_within_tolerance | {"lattice": "bcc", "Ef_per_atom": -0.2073287456, "e_above_hull": 0.2438155882, "NIONS": 27, "magmom": "0.716 0.204 1.500 0.365 0.984 0.972 1.125 0.470 0.720 1.024 0.675 1.333 0.441 1.006 1.113 1.625 1.707 2.443 -0.028 -0.034 -0.033 -0.030 -0.047 -0.027 -0.032 -0.010 -0.029", "nelements": 3, "chemical_system": "Co-Fe-Si... |
images/cantor_hea/ced41435566.png | ced41435566 | cantor_hea | HEA | Mn2FeCoSi4 | # generated using pymatgen
data_Mn2FeCoSi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00357434
_cell_length_b 4.74544541
_cell_length_c 5.15714335
_cell_angle_alpha 61.08513854
_cell_angle_beta 63.86427592
_cell_angle_gamma 62.83495642
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Mn2FeCoSi4
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Mn2FeCoSi4
_symmetry_space_group_name_... | 41.69 | [[0, 0, 2]] | 1 | [0, 0, 2] | 0.021525 | contributors_union_within_tolerance | {"lattice": "fcc", "Ef_per_atom": -0.1929160611, "e_above_hull": 0.3193311875, "NIONS": 8, "magmom": "-0.128 0.978 1.901 1.493 -0.012 -0.036 -0.046 -0.034", "nelements": 4, "chemical_system": "Co-Fe-Mn-Si", "elements": ["Co", "Fe", "Mn", "Si"], "volume_per_atom": 11.436091363, "e_per_atom": -7.0598002675, "space_group_... |
images/cantor_hea/ced41436283.png | ced41436283 | cantor_hea | HEA | Al7CoSi | # generated using pymatgen
data_Al7CoSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.19830537
_cell_length_b 8.23704138
_cell_length_c 8.26388029
_cell_angle_alpha 60.49268787
_cell_angle_beta 59.92014600
_cell_angle_gamma 60.95355521
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Al7CoSi
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Al7CoSi
_symmetry_space_group_name_H-M ... | 40.16 | [[0, 0, 3], [3, 0, 0], [3, 3, 3]] | 3 | [1, 3, 3] | 0.0377 | contributors_union_within_tolerance | {"lattice": "fcc", "Ef_per_atom": -0.0480257889, "e_above_hull": 0.1521207131, "NIONS": 27, "magmom": "0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000", "nelements": 3, "chemical_system": "Al... |
images/cantor_hea/ced42006450.png | ced42006450 | cantor_hea | HEA | MnAlCr2FeCoSi2 | # generated using pymatgen
data_MnAlCr2FeCoSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60646464
_cell_length_b 4.90756487
_cell_length_c 4.75912604
_cell_angle_alpha 96.32759968
_cell_angle_beta 95.56125649
_cell_angle_gamma 117.31634993
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: MnAlCr2FeCoSi2
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_MnAlCr2FeCoSi2
_symmetry_space_gro... | 44.79 | [[2, -2, 0], [1, -1, -2], [1, -1, 2]] | 3 | [1, -1, -2] | 0.001207 | contributors_union_within_tolerance | {"lattice": "bcc", "Ef_per_atom": -0.1441633383, "e_above_hull": 0.3084028311, "NIONS": 8, "magmom": "-0.016 0.534 -0.068 -0.022 1.696 1.797 -0.022 -0.017", "nelements": 6, "chemical_system": "Al-Co-Cr-Fe-Mn-Si", "elements": ["Al", "Co", "Cr", "Fe", "Mn", "Si"], "volume_per_atom": 11.7091319507, "e_per_atom": -7.372091... |
images/cantor_hea/ced42006569.png | ced42006569 | cantor_hea | HEA | Mn2AlCr2FeCoNi | # generated using pymatgen
data_Mn2AlCr2FeCoNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70056361
_cell_length_b 4.70056361
_cell_length_c 5.72893602
_cell_angle_alpha 107.26105592
_cell_angle_beta 107.26105592
_cell_angle_gamma 50.39928806
_symmetry_Int_Tables_number 1
_chemical_formula_str... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Mn2AlCr2FeCoNi
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Mn2AlCr2FeCoNi
_symmetry_space_gro... | 45.11 | [[1, 0, 2], [2, 2, 0], [2, 1, -2], [1, -1, 0]] | 4 | [2, 2, 0] | 0.020148 | contributors_union_within_tolerance | {"lattice": "bcc", "Ef_per_atom": 0.0043682927, "e_above_hull": 0.5026729425, "NIONS": 8, "magmom": "-0.008 0.473 0.582 -0.516 -1.840 2.494 -0.433 0.240", "nelements": 6, "chemical_system": "Al-Co-Cr-Fe-Mn-Ni", "elements": ["Al", "Co", "Cr", "Fe", "Mn", "Ni"], "volume_per_atom": 11.5173735005, "e_per_atom": -7.67301527... |
images/cantor_hea/ced42006693.png | ced42006693 | cantor_hea | HEA | AlCr2Fe2CoSiNi | # generated using pymatgen
data_AlCr2Fe2CoSiNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.50071673
_cell_length_b 6.35015023
_cell_length_c 2.97310189
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 130.35460395
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: AlCr2Fe2CoSiNi
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_AlCr2Fe2CoSiNi
_symmetry_space_gro... | 43.45 | [[2, -2, 1]] | 1 | [2, -2, 1] | 0.031068 | contributors_union_within_tolerance | {"lattice": "bcc", "Ef_per_atom": -0.118360915, "e_above_hull": 0.5280499156, "NIONS": 8, "magmom": "-0.018 0.783 0.789 -0.937 2.156 1.959 0.091 -0.020", "nelements": 6, "chemical_system": "Al-Co-Cr-Fe-Ni-Si", "elements": ["Al", "Co", "Cr", "Fe", "Ni", "Si"], "volume_per_atom": 11.6909396064, "e_per_atom": -7.259134023... |
images/cantor_hea/ced42006738.png | ced42006738 | cantor_hea | HEA | Mn2CrFe2CoSiNi | # generated using pymatgen
data_Mn2CrFe2CoSiNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65680105
_cell_length_b 4.42032626
_cell_length_c 4.97118645
_cell_angle_alpha 91.52722389
_cell_angle_beta 99.83131566
_cell_angle_gamma 115.89656911
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Mn2CrFe2CoSiNi
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Mn2CrFe2CoSiNi
_symmetry_space_gro... | 45.92 | [[1, -1, 2], [0, 2, 0], [0, 1, 2]] | 3 | [0, 2, 0] | 0.025827 | contributors_union_within_tolerance | {"lattice": "bcc", "Ef_per_atom": -0.0803052529, "e_above_hull": 0.4975256786, "NIONS": 8, "magmom": "-0.618 1.728 -1.419 -1.648 2.508 -1.976 -0.082 0.032", "nelements": 6, "chemical_system": "Co-Cr-Fe-Mn-Ni-Si", "elements": ["Co", "Cr", "Fe", "Mn", "Ni", "Si"], "volume_per_atom": 11.2636212967, "e_per_atom": -7.811645... |
images/cantor_hea/ced42007151.png | ced42007151 | cantor_hea | HEA | MnAlCrFe2Co2Si | # generated using pymatgen
data_MnAlCrFe2Co2Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68286686
_cell_length_b 3.65961444
_cell_length_c 6.82357588
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: MnAlCrFe2Co2Si
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_MnAlCrFe2Co2Si
_symmetry_space_gro... | 43.79 | [[1, 1, 2]] | 1 | [1, 1, 2] | 0.031585 | contributors_union_within_tolerance | {"lattice": "bcc", "Ef_per_atom": -0.1206071533, "e_above_hull": 0.2327493267, "NIONS": 8, "magmom": "0.035 -0.070 -0.221 -1.697 -1.744 1.941 -2.334 0.040", "nelements": 6, "chemical_system": "Al-Co-Cr-Fe-Mn-Si", "elements": ["Al", "Co", "Cr", "Fe", "Mn", "Si"], "volume_per_atom": 11.4959109152, "e_per_atom": -7.394244... |
images/cantor_hea/ced42008974.png | ced42008974 | cantor_hea | HEA | MnAlCrFe3CoNi | # generated using pymatgen
data_MnAlCrFe3CoNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41351473
_cell_length_b 4.62038850
_cell_length_c 4.94361832
_cell_angle_alpha 91.57334660
_cell_angle_beta 103.93029182
_cell_angle_gamma 96.05024915
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: MnAlCrFe3CoNi
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_MnAlCrFe3CoNi
_symmetry_space_group... | 42.51 | [[2, 0, 0], [1, -2, 0]] | 2 | [2, 0, 0] | 0.02035 | contributors_union_within_tolerance | {"lattice": "fcc", "Ef_per_atom": -0.0300530071, "e_above_hull": 0.4711614668, "NIONS": 8, "magmom": "-0.035 1.374 -2.351 2.372 2.243 2.377 2.757 0.340", "nelements": 6, "chemical_system": "Al-Co-Cr-Fe-Mn-Ni", "elements": ["Al", "Co", "Cr", "Fe", "Mn", "Ni"], "volume_per_atom": 12.1444014096, "e_per_atom": -7.459274587... |
images/cantor_hea/ced42010881.png | ced42010881 | cantor_hea | HEA | MnAlCr2Co2SiNi | # generated using pymatgen
data_MnAlCr2Co2SiNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.66955608
_cell_length_b 7.66955608
_cell_length_c 7.66955608
_cell_angle_alpha 152.38993627
_cell_angle_beta 152.99999365
_cell_angle_gamma 39.00157483
_symmetry_Int_Tables_number 1
_chemical_formula_str... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: MnAlCr2Co2SiNi
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_MnAlCr2Co2SiNi
_symmetry_space_gro... | 43.29 | [[3, 1, -2], [2, 2, -3], [2, 2, -1]] | 3 | [3, 1, -2] | 0.023523 | contributors_union_within_tolerance | {"lattice": "fcc", "Ef_per_atom": -0.1159700058, "e_above_hull": 0.5141096452, "NIONS": 8, "magmom": "-0.016 -0.053 -0.095 -1.939 -0.112 2.435 0.038 0.020", "nelements": 6, "chemical_system": "Al-Co-Cr-Mn-Ni-Si", "elements": ["Al", "Co", "Cr", "Mn", "Ni", "Si"], "volume_per_atom": 11.8444536931, "e_per_atom": -7.198890... |
images/cantor_hea/ced42012086.png | ced42012086 | cantor_hea | HEA | Al2Cr2FeCoSiNi | # generated using pymatgen
data_Al2Cr2FeCoSiNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56266272
_cell_length_b 4.56266272
_cell_length_c 8.71837842
_cell_angle_alpha 107.67269368
_cell_angle_beta 107.67269368
_cell_angle_gamma 34.18668901
_symmetry_Int_Tables_number 1
_chemical_formula_str... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Al2Cr2FeCoSiNi
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Al2Cr2FeCoSiNi
_symmetry_space_gro... | 43.44 | [[1, 0, 2]] | 1 | [1, 0, 2] | 0.029021 | contributors_union_within_tolerance | {"lattice": "fcc", "Ef_per_atom": -0.0920635312, "e_above_hull": 0.5117237877, "NIONS": 8, "magmom": "-0.006 0.002 0.079 -0.404 0.170 1.718 0.163 -0.007", "nelements": 6, "chemical_system": "Al-Co-Cr-Fe-Ni-Si", "elements": ["Al", "Co", "Cr", "Fe", "Ni", "Si"], "volume_per_atom": 12.0877278492, "e_per_atom": -6.67143627... |
images/cantor_hea/ced42109612.png | ced42109612 | cantor_hea | HEA | MnAl2CrFeSiNi2 | # generated using pymatgen
data_MnAl2CrFeSiNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24872494
_cell_length_b 6.23575277
_cell_length_c 2.71090095
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 110.41259116
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: MnAl2CrFeSiNi2
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_MnAl2CrFeSiNi2
_symmetry_space_gro... | 41.85 | [[1, 1, 1]] | 1 | [1, 1, 1] | 0.027516 | contributors_union_within_tolerance | {"lattice": "fcc", "Ef_per_atom": -0.1951961083, "e_above_hull": 0.3132205404, "NIONS": 8, "magmom": "0.021 0.014 -0.776 -1.208 1.466 -0.023 0.128 -0.003", "nelements": 6, "chemical_system": "Al-Cr-Fe-Mn-Ni-Si", "elements": ["Al", "Cr", "Fe", "Mn", "Ni", "Si"], "volume_per_atom": 12.3748153274, "e_per_atom": -6.5151528... |
images/cantor_hea/ced42127196.png | ced42127196 | cantor_hea | HEA | Mn2AlCrFe2CoSi | # generated using pymatgen
data_Mn2AlCrFe2CoSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.75264474
_cell_length_b 2.75264474
_cell_length_c 11.66486835
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Mn2AlCrFe2CoSi
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Mn2AlCrFe2CoSi
_symmetry_space_gro... | 45.27 | [[1, 0, 4]] | 1 | [1, 0, 4] | 0.03291 | contributors_union_within_tolerance | {"lattice": "fcc", "Ef_per_atom": -0.0553403579, "e_above_hull": 0.2731880519, "NIONS": 8, "magmom": "0.003 0.012 0.158 -0.079 -0.301 -0.350 0.142 0.001", "nelements": 6, "chemical_system": "Al-Co-Cr-Fe-Mn-Si", "elements": ["Al", "Co", "Cr", "Fe", "Mn", "Si"], "volume_per_atom": 11.0481658117, "e_per_atom": -7.57171650... |
images/cantor_hea/ced47968572.png | ced47968572 | cantor_hea | HEA | Mn36Al9Cr9Fe18Co18Si26Ni9 | # generated using pymatgen
data_Mn36Al9Cr9Fe18Co18Si26Ni9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.38907437
_cell_length_b 12.32444533
_cell_length_c 12.34901482
_cell_angle_alpha 108.89211847
_cell_angle_beta 112.39031622
_cell_angle_gamma 107.34019516
_symmetry_Int_Tables_number 1
_chemi... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Mn36Al9Cr9Fe18Co18Si26Ni9
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Mn36Al9Cr9Fe18Co18Si26N... | 45.21 | [[5, 0, 0], [0, 5, -5]] | 2 | [3, -6, 1] | 0.020734 | contributors_union_within_tolerance | {"lattice": "bcc", "Ef_per_atom": -0.1395862176, "e_above_hull": 0.4518057475, "NIONS": 125, "magmom": "-0.015 -0.041 -0.036 -0.017 -0.024 -0.041 0.008 -0.003 -0.020 0.916 1.300 0.871 1.007 1.160 -0.370 -0.405 1.576 1.020 0.815 0.841 0.975 -1.263 0.664 0.453 0.214 1.400 -0.436 -1.107 -1.572 -1.054 -0.026 1.059 1.272 -1... |
images/cantor_hea/ced48049328.png | ced48049328 | cantor_hea | HEA | Mn36Al9Cr9Fe18Co36Si8Ni9 | # generated using pymatgen
data_Mn36Al9Cr9Fe18Co36Si8Ni9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.58750507
_cell_length_b 12.57872784
_cell_length_c 12.57110289
_cell_angle_alpha 59.92362635
_cell_angle_beta 60.01102020
_cell_angle_gamma 59.93215028
_symmetry_Int_Tables_number 1
_chemical_... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Mn36Al9Cr9Fe18Co36Si8Ni9
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Mn36Al9Cr9Fe18Co36Si8Ni9... | 44.09 | [[5, 0, 0], [5, 5, 5], [0, 0, 5], [0, 5, 0]] | 4 | [2, -1, -4] | 0.001745 | contributors_union_within_tolerance | {"lattice": "fcc", "Ef_per_atom": -0.0556276223, "e_above_hull": 0.3810810295, "NIONS": 125, "magmom": "-0.031 -0.047 -0.031 -0.022 -0.042 -0.035 -0.035 -0.011 -0.043 -0.242 0.022 1.020 0.333 0.306 0.385 0.985 0.982 0.513 0.763 0.807 1.452 0.259 0.343 0.226 0.804 -0.067 0.749 1.175 0.117 1.295 0.555 0.675 0.935 0.471 0... |
images/cantor_hea/ced49165723.png | ced49165723 | cantor_hea | HEA | CrFeCoCu | # generated using pymatgen
data_CrFeCoCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45671992
_cell_length_b 4.45671992
_cell_length_c 4.45671992
_cell_angle_alpha 134.87666748
_cell_angle_beta 134.71010529
_cell_angle_gamma 65.85149390
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: CrFeCoCu
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_CrFeCoCu
_symmetry_space_group_name_H-M ... | 44.53 | [[2, 0, -1], [1, 1, -2], [1, 1, 0]] | 3 | [2, 0, -1] | 0.030737 | contributors_union_within_tolerance | {"lattice": "bcc", "Ef_per_atom": 0.2654784213, "e_above_hull": 0.2931767025, "NIONS": 4, "magmom": "-0.632 -0.528 -0.055 0.135", "nelements": 4, "chemical_system": "Co-Cr-Cu-Fe", "elements": ["Co", "Cr", "Cu", "Fe"], "volume_per_atom": 10.9761865469, "e_per_atom": -6.8580134075, "space_group_number": 44, "space_group_... |
images/cantor_hea/ced49165947.png | ced49165947 | cantor_hea | HEA | CrFeCuNi | # generated using pymatgen
data_CrFeCuNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90695913
_cell_length_b 3.63055008
_cell_length_c 3.30894518
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: CrFeCuNi
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_CrFeCuNi
_symmetry_space_group_name_H-M ... | 43.64 | [[1, 1, 1]] | 1 | [1, 1, 1] | 0.024813 | contributors_union_within_tolerance | {"lattice": "bcc", "Ef_per_atom": 0.1442061475, "e_above_hull": 0.1780535206, "NIONS": 4, "magmom": "-2.563 -0.051 1.853 -0.230", "nelements": 4, "chemical_system": "Cr-Cu-Fe-Ni", "elements": ["Cr", "Cu", "Fe", "Ni"], "volume_per_atom": 11.7338594162, "e_per_atom": -6.58700557, "space_group_number": 47, "space_group_nu... |
images/cantor_hea/ced49166287.png | ced49166287 | cantor_hea | HEA | MnCrCuSi | # generated using pymatgen
data_MnCrCuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06374703
_cell_length_b 4.06374703
_cell_length_c 4.06374703
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: MnCrCuSi
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_MnCrCuSi
_symmetry_space_group_name_H-M ... | 44.57 | [[2, 1, 1], [1, 0, -1]] | 2 | [2, 1, 1] | 0.024702 | contributors_union_within_tolerance | {"lattice": "bcc", "Ef_per_atom": -0.0595920942, "e_above_hull": 0.2303414507, "NIONS": 4, "magmom": "1.958 0.007 -1.884 -0.031", "nelements": 4, "chemical_system": "Cr-Cu-Mn-Si", "elements": ["Cr", "Cu", "Mn", "Si"], "volume_per_atom": 11.863286166, "e_per_atom": -6.96511295, "space_group_number": 216, "space_group_nu... |
images/cantor_hea/ced49176355.png | ced49176355 | cantor_hea | HEA | AlCoCu2 | # generated using pymatgen
data_AlCoCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43866585
_cell_length_b 4.43866585
_cell_length_c 4.40398770
_cell_angle_alpha 102.81555745
_cell_angle_beta 102.81555745
_cell_angle_gamma 35.08011955
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: AlCoCu2
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_AlCoCu2
_symmetry_space_group_name_H-M ... | 42.59 | [[1, 0, 1], [1, 1, -2]] | 2 | [1, 0, 1] | 0.024863 | contributors_union_within_tolerance | {"lattice": "fcc", "Ef_per_atom": -0.0823901388, "e_above_hull": 0.215461575, "NIONS": 4, "magmom": "-0.006 0.843 0.018 -0.005", "nelements": 3, "chemical_system": "Al-Co-Cu", "elements": ["Al", "Co", "Cu"], "volume_per_atom": 12.1245941838, "e_per_atom": -4.6450971175, "space_group_number": 8, "space_group_number_ini"... |
images/cantor_hea/ced49176962.png | ced49176962 | cantor_hea | HEA | AlCu2Si | # generated using pymatgen
data_AlCu2Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69288428
_cell_length_b 3.77430082
_cell_length_c 3.77430082
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: AlCu2Si
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_AlCu2Si
_symmetry_space_group_name_H-M ... | 41.73 | [[1, 1, 1]] | 1 | [1, 1, 1] | 0.028422 | contributors_union_within_tolerance | {"lattice": "fcc", "Ef_per_atom": -0.0056729713, "e_above_hull": 0.1517840563, "NIONS": 4, "magmom": "0.000 0.000 0.000 -0.000", "nelements": 3, "chemical_system": "Al-Cu-Si", "elements": ["Al", "Cu", "Si"], "volume_per_atom": 13.1516041649, "e_per_atom": -4.1655229625, "space_group_number": 123, "space_group_number_in... |
images/cantor_hea/ced49177029.png | ced49177029 | cantor_hea | HEA | CoCu2Si | # generated using pymatgen
data_CoCu2Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.65420337
_cell_length_b 3.30597026
_cell_length_c 5.25211122
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: CoCu2Si
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_CoCu2Si
_symmetry_space_group_name_H-M ... | 43.71 | [[1, 1, 0]] | 1 | [1, 1, 0] | 0.027127 | contributors_union_within_tolerance | {"lattice": "fcc", "Ef_per_atom": -0.0949421275, "e_above_hull": 0.2108739669, "NIONS": 4, "magmom": "0.000 0.000 0.000 0.000", "nelements": 3, "chemical_system": "Co-Cu-Si", "elements": ["Co", "Cu", "Si"], "volume_per_atom": 11.5214479198, "e_per_atom": -5.0770009575, "space_group_number": 25, "space_group_number_ini"... |
images/cantor_hea/ced49177092.png | ced49177092 | cantor_hea | HEA | MnFe2Cu | # generated using pymatgen
data_MnFe2Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44482415
_cell_length_b 4.44482415
_cell_length_c 2.44941111
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 111.27357607
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: MnFe2Cu
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_MnFe2Cu
_symmetry_space_group_name_H-M ... | 43.68 | [[2, 0, 0]] | 1 | [2, 0, 0] | 0.028892 | contributors_union_within_tolerance | {"lattice": "fcc", "Ef_per_atom": 0.2067575371, "e_above_hull": 0.2067575371, "NIONS": 4, "magmom": "0.098 2.014 2.014 0.605", "nelements": 3, "chemical_system": "Cu-Fe-Mn", "elements": ["Cu", "Fe", "Mn"], "volume_per_atom": 11.2735553874, "e_per_atom": -7.0907742475, "space_group_number": 65, "space_group_number_ini":... |
images/cantor_hea/ced49177543.png | ced49177543 | cantor_hea | HEA | MnCu2Ni | # generated using pymatgen
data_MnCu2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54563215
_cell_length_b 4.54563215
_cell_length_c 4.54563215
_cell_angle_alpha 133.45534086
_cell_angle_beta 133.45534086
_cell_angle_gamma 67.93996192
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: MnCu2Ni
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_MnCu2Ni
_symmetry_space_group_name_H-M ... | 42.91 | [[2, 0, -1], [1, 1, -2], [1, 1, 0]] | 3 | [2, 0, -1] | 0.02643 | contributors_union_within_tolerance | {"lattice": "fcc", "Ef_per_atom": 0.0082693946, "e_above_hull": 0.0549939893, "NIONS": 4, "magmom": "0.084 0.084 3.541 0.411", "nelements": 3, "chemical_system": "Cu-Mn-Ni", "elements": ["Cu", "Mn", "Ni"], "volume_per_atom": 12.1598637518, "e_per_atom": -5.4698442275, "space_group_number": 139, "space_group_number_ini"... |
images/cantor_hea/gra62123570.png | gra62123570 | cantor_hea | HEA | Co3Ni | # generated using pymatgen
data_Co3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28885888
_cell_length_b 4.28885888
_cell_length_c 4.28885888
_cell_angle_alpha 131.57976484
_cell_angle_beta 131.08476743
_cell_angle_gamma 71.28645222
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Co3Ni
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Co3Ni
_symmetry_space_group_name_H-M 'P 1... | 44.59 | [[1, 1, 0], [1, 1, -2], [2, 0, -1]] | 3 | [1, 1, 0] | 0.024871 | contributors_union_within_tolerance | {"lattice": "bcc", "Ef_per_atom": 0.0082001487, "e_above_hull": 0.0361927312, "NIONS": 4, "magmom": "1.687 1.687 1.689 0.639", "nelements": 2, "chemical_system": "Co-Ni", "elements": ["Co", "Ni"], "volume_per_atom": 10.88501725, "e_per_atom": -6.636344055, "space_group_number": 71, "space_group_number_ini": 71.0, "pres... |
images/cantor_hea/gra62124271.png | gra62124271 | cantor_hea | HEA | Cr2FeCo | # generated using pymatgen
data_Cr2FeCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.41373942
_cell_length_b 3.98484757
_cell_length_c 4.71788709
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.50671478
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Cr2FeCo
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Cr2FeCo
_symmetry_space_group_name_H-M ... | 45.09 | [[0, 1, 2], [1, 0, 1]] | 2 | [1, 0, 1] | 0.060199 | contributors_union_within_tolerance | {"lattice": "bcc", "Ef_per_atom": 0.1094482863, "e_above_hull": 0.1371465675, "NIONS": 4, "magmom": "1.471 0.187 0.012 2.151", "nelements": 3, "chemical_system": "Co-Cr-Fe", "elements": ["Co", "Cr", "Fe"], "volume_per_atom": 11.219804665, "e_per_atom": -8.4520276525, "space_group_number": 6, "space_group_number_ini": 6... |
images/cantor_hea/gra62125025.png | gra62125025 | cantor_hea | HEA | CrFe3 | # generated using pymatgen
data_CrFe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31349353
_cell_length_b 4.31349353
_cell_length_c 4.31357367
_cell_angle_alpha 99.43710167
_cell_angle_beta 99.43710167
_cell_angle_gamma 33.37471349
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: CrFe3
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_CrFe3
_symmetry_space_group_name_H-M 'P 1... | 44.65 | [[2, 2, 0], [1, 1, -2], [1, 0, 1]] | 3 | [1, 0, 1] | 0.049557 | contributors_union_within_tolerance | {"lattice": "fcc", "Ef_per_atom": 0.1350225775, "e_above_hull": 0.1350225775, "NIONS": 4, "magmom": "-0.885 1.496 1.228 1.228", "nelements": 2, "chemical_system": "Cr-Fe", "elements": ["Cr", "Fe"], "volume_per_atom": 10.874999961, "e_per_atom": -8.4156073025, "space_group_number": 12, "space_group_number_ini": 12.0, "p... |
images/cantor_hea/gra62125562.png | gra62125562 | cantor_hea | HEA | Mn2CrFe | # generated using pymatgen
data_Mn2CrFe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30666774
_cell_length_b 4.30666774
_cell_length_c 4.30425138
_cell_angle_alpha 99.33294530
_cell_angle_beta 99.33294530
_cell_angle_gamma 33.56364059
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Mn2CrFe
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Mn2CrFe
_symmetry_space_group_name_H-M ... | 44.58 | [[1, 0, 1], [2, 2, 0], [1, 1, -2]] | 3 | [1, 0, 1] | 0.015345 | contributors_union_within_tolerance | {"lattice": "fcc", "Ef_per_atom": 0.1172656241, "e_above_hull": 0.1172656241, "NIONS": 4, "magmom": "0.054 0.522 -0.978 0.484", "nelements": 3, "chemical_system": "Cr-Fe-Mn", "elements": ["Cr", "Fe", "Mn"], "volume_per_atom": 10.8746785864, "e_per_atom": -8.803136285, "space_group_number": 8, "space_group_number_ini": ... |
images/cantor_hea/gra62125882.png | gra62125882 | cantor_hea | HEA | MnCrFe2 | # generated using pymatgen
data_MnCrFe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47811997
_cell_length_b 2.47811997
_cell_length_c 7.09607451
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: MnCrFe2
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_MnCrFe2
_symmetry_space_group_name_H-M ... | 44.57 | [[1, 0, 2]] | 1 | [1, 0, 2] | 0.030217 | contributors_union_within_tolerance | {"lattice": "fcc", "Ef_per_atom": 0.0871700496, "e_above_hull": 0.0871700496, "NIONS": 4, "magmom": "0.569 -1.231 -1.198 1.390", "nelements": 3, "chemical_system": "Cr-Fe-Mn", "elements": ["Cr", "Fe", "Mn"], "volume_per_atom": 10.894387807, "e_per_atom": -8.648345845, "space_group_number": 99, "space_group_number_ini":... |
images/cantor_hea/gra62126353.png | gra62126353 | cantor_hea | HEA | MnCrCoNi | # generated using pymatgen
data_MnCrCoNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35357804
_cell_length_b 4.35357804
_cell_length_c 4.35357804
_cell_angle_alpha 132.03801628
_cell_angle_beta 132.03801628
_cell_angle_gamma 70.16899093
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: MnCrCoNi
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_MnCrCoNi
_symmetry_space_group_name_H-M ... | 44.2 | [[1, 1, 0], [1, 1, -2], [2, 0, -1]] | 3 | [1, 1, 0] | 0.031755 | contributors_union_within_tolerance | {"lattice": "fcc", "Ef_per_atom": 0.0027872058, "e_above_hull": 0.7239489308, "NIONS": 4, "magmom": "0.885 -1.639 2.378 0.196", "nelements": 4, "chemical_system": "Co-Cr-Mn-Ni", "elements": ["Co", "Cr", "Mn", "Ni"], "volume_per_atom": 11.1540722659, "e_per_atom": -7.739264775, "space_group_number": 119, "space_group_nu... |
images/cantor_hea/gra62146229.png | gra62146229 | cantor_hea | HEA | Mn2CrCo2 | # generated using pymatgen
data_Mn2CrCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74191358
_cell_length_b 4.74191358
_cell_length_c 4.74191358
_cell_angle_alpha 49.84894107
_cell_angle_beta 49.84894107
_cell_angle_gamma 49.84894107
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Mn2CrCo2
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Mn2CrCo2
_symmetry_space_group_name_H-M ... | 44.87 | [[2, 2, 1]] | 1 | [2, 2, 1] | 0.026212 | contributors_union_within_tolerance | {"lattice": "bcc", "Ef_per_atom": 0.0802713833, "e_above_hull": 0.1199616636, "NIONS": 5, "magmom": "1.421 1.433 -1.490 2.361 2.535", "nelements": 3, "chemical_system": "Co-Cr-Mn", "elements": ["Co", "Cr", "Mn"], "volume_per_atom": 11.4614210891, "e_per_atom": -8.222941486, "space_group_number": 160, "space_group_numbe... |
images/cantor_hea/gra62234620.png | gra62234620 | cantor_hea | HEA | Mn2Cr2Fe | # generated using pymatgen
data_Mn2Cr2Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.08585934
_cell_length_b 9.98205447
_cell_length_c 2.46512436
_cell_angle_alpha 85.34535971
_cell_angle_beta 80.55506495
_cell_angle_gamma 14.09957533
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Mn2Cr2Fe
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Mn2Cr2Fe
_symmetry_space_group_name_H-M ... | 45.36 | [[3, 2, 0], [3, 3, 1], [2, 2, -1]] | 3 | [3, 2, 0] | 0.030513 | contributors_union_within_tolerance | {"lattice": "bcc", "Ef_per_atom": 0.0923324593, "e_above_hull": 0.0923324593, "NIONS": 5, "magmom": "0.293 -0.266 -2.038 -1.380 1.367", "nelements": 3, "chemical_system": "Cr-Fe-Mn", "elements": ["Cr", "Fe", "Mn"], "volume_per_atom": 11.2819961589, "e_per_atom": -8.94097782, "space_group_number": 42, "space_group_numbe... |
images/cantor_hea/gra62237679.png | gra62237679 | cantor_hea | HEA | MnCr2FeNi | # generated using pymatgen
data_MnCr2FeNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52609037
_cell_length_b 4.52609037
_cell_length_c 4.61400183
_cell_angle_alpha 95.93836577
_cell_angle_beta 96.71288195
_cell_angle_gamma 140.83835653
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: MnCr2FeNi
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_MnCr2FeNi
_symmetry_space_group_name_H-... | 44.5 | [[1, 0, 1], [0, 1, -2]] | 2 | [1, 0, 1] | 0.02646 | contributors_union_within_tolerance | {"lattice": "bcc", "Ef_per_atom": 0.1350220897, "e_above_hull": 0.1911965059, "NIONS": 5, "magmom": "0.599 0.749 -1.767 -1.447 -0.078", "nelements": 4, "chemical_system": "Cr-Fe-Mn-Ni", "elements": ["Cr", "Fe", "Mn", "Ni"], "volume_per_atom": 11.2742061514, "e_per_atom": -8.196081768, "space_group_number": 8, "space_gr... |
images/cantor_hea/gra62274917.png | gra62274917 | cantor_hea | HEA | Mn2Fe | # generated using pymatgen
data_Mn2Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42741634
_cell_length_b 4.72592357
_cell_length_c 6.08969894
_cell_angle_alpha 77.48067947
_cell_angle_beta 82.48489055
_cell_angle_gamma 78.59838662
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Mn2Fe
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Mn2Fe
_symmetry_space_group_name_H-M 'P 1... | 45.45 | [[0, 2, 2], [1, 1, -1], [0, 2, -1], [1, 1, 2]] | 4 | [0, 2, -1] | 0.049423 | contributors_union_within_tolerance | {"lattice": "bcc", "Ef_per_atom": 0.1312247639, "e_above_hull": 0.1312247639, "NIONS": 6, "magmom": "2.062 2.062 1.144 0.103 1.332 1.332", "nelements": 2, "chemical_system": "Fe-Mn", "elements": ["Fe", "Mn"], "volume_per_atom": 11.0949911861, "e_per_atom": -8.6009965283, "space_group_number": 2, "space_group_number_ini... |
images/cantor_hea/gra62275080.png | gra62275080 | cantor_hea | HEA | MnCr | # generated using pymatgen
data_MnCr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00217390
_cell_length_b 4.00217390
_cell_length_c 4.83032436
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | xrd_max_peak_hkl | 4-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller–Bravais indices (h k i l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: MnCr
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_MnCr
_symmetry_space_group_name_H-... | 45.29 | [[2, -1, -1, 0]] | 1 | [2, -1, -1, 0] | 0.0286 | contributors_union_within_tolerance | {"lattice": "bcc", "Ef_per_atom": 0.0582598291, "e_above_hull": 0.0582598291, "NIONS": 6, "magmom": "0.366 -0.039 0.366 -0.854 -0.854 -1.585", "nelements": 2, "chemical_system": "Cr-Mn", "elements": ["Cr", "Mn"], "volume_per_atom": 11.1672846558, "e_per_atom": -9.17358004, "space_group_number": 164, "space_group_number... |
images/cantor_hea/gra62275187.png | gra62275187 | cantor_hea | HEA | CrCo2 | # generated using pymatgen
data_CrCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26865391
_cell_length_b 4.26865391
_cell_length_c 4.94296903
_cell_angle_alpha 106.70130334
_cell_angle_beta 106.70130334
_cell_angle_gamma 48.07486313
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: CrCo2
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_CrCo2
_symmetry_space_group_name_H-M 'P 1... | 45.01 | [[1, 0, -2], [2, 1, 0]] | 2 | [1, 0, -2] | 0.010576 | contributors_union_within_tolerance | {"lattice": "bcc", "Ef_per_atom": 0.109200785, "e_above_hull": 0.109200785, "NIONS": 6, "magmom": "-0.397 -0.397 -0.096 -0.096 0.112 0.112", "nelements": 2, "chemical_system": "Co-Cr", "elements": ["Co", "Cr"], "volume_per_atom": 10.6013310021, "e_per_atom": -7.743663345, "space_group_number": 12, "space_group_number_i... |
images/cantor_hea/gra62275549.png | gra62275549 | cantor_hea | HEA | CrFe5 | # generated using pymatgen
data_CrFe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30006910
_cell_length_b 4.30006910
_cell_length_c 7.05071717
_cell_angle_alpha 113.98358368
_cell_angle_beta 113.98358368
_cell_angle_gamma 33.33513455
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: CrFe5
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_CrFe5
_symmetry_space_group_name_H-M 'P 1... | 44.8 | [[1, 1, 2], [2, 2, -2], [1, 0, -2]] | 3 | [1, 0, -2] | 0.046134 | contributors_union_within_tolerance | {"lattice": "fcc", "Ef_per_atom": 0.1231030217, "e_above_hull": 0.1231030217, "NIONS": 6, "magmom": "-0.885 1.380 1.436 0.591 1.380 1.436", "nelements": 2, "chemical_system": "Cr-Fe", "elements": ["Cr", "Fe"], "volume_per_atom": 10.8125189893, "e_per_atom": -8.323714205, "space_group_number": 12, "space_group_number_in... |
images/cantor_hea/gra62279287.png | gra62279287 | cantor_hea | HEA | Mn3Fe2Co | # generated using pymatgen
data_Mn3Fe2Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98493294
_cell_length_b 3.98493294
_cell_length_c 4.88767483
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | xrd_max_peak_hkl | 4-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller–Bravais indices (h k i l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Mn3Fe2Co
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Mn3Fe2Co
_symmetry_space_group... | 45.48 | [[1, 0, -1, 2], [2, -1, -1, 0]] | 2 | [1, 0, -1, 2] | 0.001211 | contributors_union_within_tolerance | {"lattice": "bcc", "Ef_per_atom": 0.1179434466, "e_above_hull": 0.145656501, "NIONS": 6, "magmom": "1.542 2.355 2.355 0.634 0.634 2.012", "nelements": 3, "chemical_system": "Co-Fe-Mn", "elements": ["Co", "Fe", "Mn"], "volume_per_atom": 11.2027261702, "e_per_atom": -8.2906259017, "space_group_number": 164, "space_group_... |
images/cantor_hea/gra62279300.png | gra62279300 | cantor_hea | HEA | Mn3Fe2Co | # generated using pymatgen
data_Mn3Fe2Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43613118
_cell_length_b 2.43613118
_cell_length_c 12.11554562
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 110.85302811
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Mn3Fe2Co
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Mn3Fe2Co
_symmetry_space_group_name_H-M ... | 45.72 | [[1, 0, 3]] | 1 | [1, 0, 3] | 0.0313 | contributors_union_within_tolerance | {"lattice": "bcc", "Ef_per_atom": 0.1137210816, "e_above_hull": 0.141434136, "NIONS": 6, "magmom": "1.733 2.135 2.400 1.515 0.542 1.032", "nelements": 3, "chemical_system": "Co-Fe-Mn", "elements": ["Co", "Fe", "Mn"], "volume_per_atom": 11.1987823005, "e_per_atom": -8.2948482667, "space_group_number": 35, "space_group_n... |
images/cantor_hea/gra62280740.png | gra62280740 | cantor_hea | HEA | CrFe2Ni3 | # generated using pymatgen
data_CrFe2Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46800492
_cell_length_b 4.41139353
_cell_length_c 6.58814549
_cell_angle_alpha 87.70907455
_cell_angle_beta 69.02485801
_cell_angle_gamma 89.29410149
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: CrFe2Ni3
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_CrFe2Ni3
_symmetry_space_group_name_H-M ... | 44.27 | [[0, 2, -1], [0, 0, 3], [1, -1, 0], [1, 1, 2]] | 4 | [1, -1, 0] | 0.046201 | contributors_union_within_tolerance | {"lattice": "bcc", "Ef_per_atom": 0.0094974533, "e_above_hull": 0.0736965631, "NIONS": 6, "magmom": "-0.469 2.499 2.499 0.360 0.464 0.464", "nelements": 3, "chemical_system": "Cr-Fe-Ni", "elements": ["Cr", "Fe", "Ni"], "volume_per_atom": 11.1534578774, "e_per_atom": -7.0515757483, "space_group_number": 2, "space_group_... |
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