Database stringclasses 1
value | Material ID stringlengths 4 10 | Reduced Formula stringlengths 1 14 | Density (g/cm^3) stringlengths 3 6 | CIF stringlengths 763 1.7k | norm_Density (g/cm^3) stringlengths 3 6 |
|---|---|---|---|---|---|
MP-20 | mp-1179962 | Pu | 21.371 | data_[Pu8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pu 1.2800 1.7500 0.9675
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.3545]
_cell_length_b [3.6041]
_cell_length_c [6.8974]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.2291]
_cell_ang... | 0.9676 |
MP-20 | mp-862668 | CeHg3 | 11.909 | data_[Ce2Hg6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [6.8704]
_cell_length_b [6.8704]
_cell_length_c [5.0612]
_cell_angle_alpha [90.0000]
_ce... | 0.5392 |
MP-20 | mp-1070103 | Hf2Pt3 | 17.47 | data_[Hf4Pt6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.4839]
_cell_length_b [3.4839]
_cell_length_c [14.7572]
_cell_angle_alpha [90.0000]
_cel... | 0.791 |
MP-20 | mp-7577 | CoSi | 6.634 | data_[Co4Si4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [4.4332]
_cell_length_b [4.4332]
_cell_length_c [4.4332]
_cell_angle_alpha [90.0000]
_cell_... | 0.3004 |
MP-20 | mp-555934 | VF2 | 3.708 | data_[V2F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [4.8946]
_cell_length_b [4.8946]
_cell_length_c [3.3252]
_cell_angle_alpha [90.0000]
_cell_a... | 0.1679 |
MP-20 | mp-1205646 | K2LiPdF6 | 3.566 | data_[K4Li2Pd2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
Pd 2.2000 1.4000 0.8462
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.8001]
_cell_length_b [5.80... | 0.1615 |
MP-20 | mp-1100768 | TbCdHg2 | 11.811 | data_[Tb4Cd4Hg8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Cd 1.6900 1.5500 1.0900
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.2317]
_cell_length_b [7.2317]
_cell_length_c [7.2317]
_c... | 0.5347 |
MP-20 | mp-21468 | PuIn | 11.623 | data_[Pu1In1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pu 1.2800 1.7500 0.9675
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.2161]
_cell_length_b [3.2161]
_cell_length_c [4.9563]
_cell_angle_alpha [90.0000]
_cell... | 0.5262 |
MP-20 | mp-978257 | MgSn3 | 6.025 | data_[Mg2Sn6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [6.6031]
_cell_length_b [6.6031]
_cell_length_c [5.5541]
_cell_angle_alpha [90.0000]
_ce... | 0.2728 |
MP-20 | mp-1755 | ZnAu3 | 15.74 | data_[Zn8Au24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [16.7231]
_cell_length_b [5.7997]
_cell_length_c [5.7113]
_cell_angle_alpha [90.0000]
_cell... | 0.7126 |
MP-20 | mp-30650 | Mg2Ga | 3.212 | data_[Mg12Ga6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [P-62c]
_cell_length_a [7.7775]
_cell_length_b [7.7775]
_cell_length_c [7.0075]
_cell_angle_alpha [90.0000]
_cell... | 0.1454 |
MP-20 | mp-1105961 | ThTaN3 | 11.381 | data_[Th4Ta4N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Ta 1.5000 1.4500 0.8200
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.7696]
_cell_length_b [8.0857]
_cell_length_c [5.6921]
_cel... | 0.5153 |
MP-20 | mp-14208 | LiYSi | 3.416 | data_[Li3Y3Si3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Y 1.2200 1.8000 1.0400
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [7.0152]
_cell_length_b [7.0152]
_cell_length_c [4.2400]
_cel... | 0.1547 |
MP-20 | mp-864976 | Mg2AgIr | 8.746 | data_[Mg8Ag4Ir4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ag 1.9300 1.6000 1.0867
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.4216]
_cell_length_b [6.4216]
_cell_length_c [6.4216]
_c... | 0.396 |
MP-20 | mp-1604 | Pt3O4 | 11.856 | data_[Pt6O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pt 2.2800 1.3500 0.8050
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [5.6657]
_cell_length_b [5.6657]
_cell_length_c [5.6657]
_cell_angle_alpha [90.0000]
_cell_an... | 0.5368 |
MP-20 | mp-1183766 | Cs2KRb | 1.652 | data_[Cs8K4Rb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
K 0.8200 2.2000 1.5200
Rb 0.8200 2.3500 1.6600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.6223]
_cell_length_b [11.6223]
_cell_length_c [11.6223]
_... | 0.0748 |
MP-20 | mp-1655 | UIr2 | 19.344 | data_[U8Ir16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.5330]
_cell_length_b [7.5330]
_cell_length_c [7.5330]
_cell_angle_alpha [90.0000]
_cell_a... | 0.8758 |
MP-20 | mp-582635 | U6Co | 18.351 | data_[U24Co4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [10.2138]
_cell_length_b [10.2138]
_cell_length_c [5.1597]
_cell_angle_alpha [90.0000]
_cel... | 0.8309 |
MP-20 | mp-16358 | ZnNi2Ge | 8.647 | data_[Zn4Ni8Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Ni 1.9100 1.3500 0.7400
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.8109]
_cell_length_b [5.8109]
_cell_length_c [5.8109]
_c... | 0.3915 |
MP-20 | mp-24092 | GdH2 | 7.052 | data_[Gd4H8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.3133]
_cell_length_b [5.3133]
_cell_length_c [5.3133]
_cell_angle_alpha [90.0000]
_cell_an... | 0.3193 |
MP-20 | mp-1094607 | Li2Mg | 1.04 | data_[Li8Mg4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.1071]
_cell_length_b [5.3982]
_cell_length_c [6.0587]
_cell_angle_alpha [90.0000]
_cell_a... | 0.0471 |
MP-20 | mp-865960 | CoRe3 | 18.469 | data_[Co2Re6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Re 1.9000 1.3500 0.7125
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.4237]
_cell_length_b [5.4237]
_cell_length_c [4.3589]
_cell_angle_alpha [90.0000]
_ce... | 0.8362 |
MP-20 | mvc-16572 | CaMoO3 | 4.852 | data_[Ca4Mo4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.5048]
_cell_length_b [5.7303]
_cell_length_c [7.9862]
_cell... | 0.2197 |
MP-20 | mp-1223939 | InMo6(SeS)4 | 6.121 | data_[In1Mo6Se4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Mo 2.1600 1.4500 0.7750
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.7076]
_cell_length_b [6.7460]... | 0.2771 |
MP-20 | mp-1187 | ThIr2 | 17.829 | data_[Th8Ir16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.7157]
_cell_length_b [7.7157]
_cell_length_c [7.7157]
_cell_angle_alpha [90.0000]
_cell... | 0.8072 |
MP-20 | mp-569048 | MgBIr | 9.784 | data_[Mg6B6Ir6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
B 2.0400 0.8500 0.4100
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [P6_222]
_cell_length_a [5.3079]
_cell_length_b [5.3079]
_cell_length_c [9.4884]
_ce... | 0.443 |
MP-20 | mp-1188092 | PuWC2 | 14.631 | data_[Pu4W4C8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pu 1.2800 1.7500 0.9675
W 2.3600 1.3500 0.7667
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.6983]
_cell_length_b [3.2918]
_cell_length_c [10.9360]
_cell_... | 0.6624 |
MP-20 | mp-30493 | ZnCdPt2 | 14.63 | data_[Zn1Cd1Pt2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cd 1.6900 1.5500 1.0900
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [2.9541]
_cell_length_b [2.9541]
_cell_length_c [7.3874]
_... | 0.6624 |
MP-20 | mp-14622 | Y(BIr)2 | 11.09 | data_[Y8B16Ir16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
B 2.0400 0.8500 0.4100
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [5.8829]
_cell_length_b [9.3111]
_cell_length_c [10.8242]
_cel... | 0.5021 |
MP-20 | mp-975929 | Li3Ca | 0.963 | data_[Li12Ca4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ca 1.0000 1.8000 1.1400
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.4885]
_cell_length_b [7.4885]
_cell_length_c [7.4885]
_cell_angle_alpha [90.0000]
_cell... | 0.0436 |
MP-20 | mp-1222270 | LiMg | 1.241 | data_[Li2Mg2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [3.4616]
_cell_length_b [4.9287]
_cell_length_c [4.9019]
_cell_angle_alpha [90.0000]
_cell_a... | 0.0562 |
MP-20 | mp-1304966 | LiVP3HO10 | 2.115 | data_[Li1V1P3H1O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.36... | 0.0958 |
MP-20 | mp-1104089 | Hf(Ni2As)2 | 10.054 | data_[Hf2Ni8As4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Ni 1.9100 1.3500 0.7400
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [7.0308]
_cell_length_b [7.0308]
_cell_length_c [3.7627]... | 0.4552 |
MP-20 | mp-6362 | Sr2TbIrO6 | 7.264 | data_[Sr4Tb2Ir2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Tb 1.1000 1.7500 0.9815
Ir 2.2000 1.3500 0.7650
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.8331]
_cell_length_b [5.... | 0.3289 |
MP-20 | mp-1095543 | LiBH4 | 0.72 | data_[Li4B4H16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Ama2]
_cell_length_a [6.3952]
_cell_length_b [5.6317]
_cell_length_c [5.5790]
_cell_... | 0.0326 |
MP-20 | mp-765781 | LiVF5 | 3.035 | data_[Li4V4F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.3238]
_cell_length_b [6.4239]
_cell_length_c [6.7951]
_cell_... | 0.1374 |
MP-20 | mp-1038975 | MgCd | 5.075 | data_[Mg2Cd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Cd 1.6900 1.5500 1.0900
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.2493]
_cell_length_b [3.2493]
_cell_length_c [9.7838]
_cell_angle_alpha [90.0000]
_cell_... | 0.2298 |
MP-20 | mp-2103 | CuAu3 | 16.319 | data_[Cu1Au3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.0533]
_cell_length_b [4.0533]
_cell_length_c [4.0533]
_cell_angle_alpha [90.0000]
_cell_... | 0.7389 |
MP-20 | mp-862830 | PaTlAu2 | 15.302 | data_[Pa4Tl4Au8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pa 1.5000 1.8000 1.0400
Tl 1.6200 1.9000 1.3325
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.1137]
_cell_length_b [7.1137]
_cell_length_c [7.1137]
_c... | 0.6928 |
MP-20 | mp-3148 | Dy(SiPt)2 | 11.645 | data_[Dy2Si4Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Si 1.9000 1.1000 0.5400
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.1942]
_cell_length_b [4.1942]
_cell_length_c [9.8704]
_... | 0.5272 |
MP-20 | mp-1219715 | PrYAl6 | 3.948 | data_[Pr1Y1Al6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Y 1.2200 1.8000 1.0400
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [6.4316]
_cell_length_b [6.4316]
_cell_length_c [4.5992]
_cel... | 0.1787 |
MP-20 | mp-1219509 | ReOs | 21.262 | data_[Re1Os1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [2.7783]
_cell_length_b [2.7783]
_cell_length_c [4.3980]
_cell_angle_alpha [90.0000]
_cell_... | 0.9626 |
MP-20 | mp-1219928 | PdPtAu | 16.849 | data_[Pd1Pt1Au1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pd 2.2000 1.4000 0.8462
Pt 2.2800 1.3500 0.8050
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [2.8495]
_cell_length_b [2.8495]
_cell_length_c [6.9864]
_ce... | 0.7628 |
MP-20 | mp-2058 | Ni3B | 8.26 | data_[Ni12B4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.1772]
_cell_length_b [6.6205]
_cell_length_c [4.3844]
_cell_angle_alpha [90.0000]
_cell_an... | 0.374 |
MP-20 | mp-1095320 | LuBPt2 | 14.912 | data_[Lu3B3Pt6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
B 2.0400 0.8500 0.4100
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P6_222]
_cell_length_a [5.2926]
_cell_length_b [5.2926]
_cell_length_c [7.9314]
_ce... | 0.6751 |
MP-20 | mp-862621 | GaPt3 | 17.667 | data_[Ga4Pt12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [5.5463]
_cell_length_b [5.5463]
_cell_length_c [8.0049]
_cell_angle_alpha [90.0000]
_cel... | 0.7999 |
MP-20 | mp-1089 | TiIr3 | 17.775 | data_[Ti1Ir3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.8785]
_cell_length_b [3.8785]
_cell_length_c [3.8785]
_cell_angle_alpha [90.0000]
_cell_... | 0.8048 |
MP-20 | mp-865421 | UGaTc2 | 12.323 | data_[U4Ga4Tc8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Ga 1.8100 1.3000 0.7600
Tc 1.9000 1.3500 0.7417
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.4754]
_cell_length_b [6.4754]
_cell_length_c [6.4754]
_cel... | 0.5579 |
MP-20 | mp-864761 | Ta2MnOs | 16.293 | data_[Ta8Mn4Os4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Mn 1.5500 1.4000 0.8775
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.2784]
_cell_length_b [6.2784]
_cell_length_c [6.2784]
_c... | 0.7377 |
MP-20 | mp-1549 | TbPt3 | 17.519 | data_[Tb1Pt3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.1318]
_cell_length_b [4.1318]
_cell_length_c [4.1318]
_cell_angle_alpha [90.0000]
_cell_... | 0.7932 |
MP-20 | mp-1207965 | Tm3Co2Si3 | 8.404 | data_[Tm12Co8Si12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Co 1.8800 1.3500 0.7683
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.0573]
_cell_length_b [10.2648]
_cell_length_c [13.4541]... | 0.3805 |
MP-20 | mp-1009543 | DyBiPd | 10.419 | data_[Dy4Bi4Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Bi 2.0200 1.6000 1.0350
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.7289]
_cell_length_b [6.7289]
_cell_length_c [6.7289]
_c... | 0.4717 |
MP-20 | mp-1185319 | LiCl | 1.66 | data_[Li2Cl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [3.9249]
_cell_length_b [3.9249]
_cell_length_c [6.3572]
_cell_angle_alpha [90.0000]
_cell... | 0.0752 |
MP-20 | mp-571471 | NbCoTe2 | 7.182 | data_[Nb4Co4Te8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Co 1.8800 1.3500 0.7683
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.4283]
_cell_length_b [6.3717]
_cell_length_c [7.8115]
_... | 0.3252 |
MP-20 | mp-981512 | YbLuPt2 | 15.306 | data_[Yb4Lu4Pt8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Lu 1.2700 1.7500 1.0010
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.8422]
_cell_length_b [6.8422]
_cell_length_c [6.8422]
_c... | 0.693 |
MP-20 | mp-861966 | AcHgAu2 | 13.246 | data_[Ac4Hg4Au8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
Hg 2.0000 1.5000 1.2450
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.4406]
_cell_length_b [7.4406]
_cell_length_c [7.4406]
_c... | 0.5997 |
MP-20 | mp-634059 | H4CSN2 | 0.718 | data_[H8C2S2N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [8.5288]
_cell_length_b [5.4976]
_... | 0.0325 |
MP-20 | mp-1102210 | DyRe2 | 15.699 | data_[Dy4Re8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Re 1.9000 1.3500 0.7125
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.4360]
_cell_length_b [5.4360]
_cell_length_c [8.8438]
_cell_angle_alpha [90.0000]
_ce... | 0.7108 |
MP-20 | mp-1208600 | SrTl3O5 | 9.026 | data_[Sr4Tl12O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Tl 1.6200 1.9000 1.3325
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.5246]
_cell_length_b [11.5962]
_cell_length_c [14.0579]
_... | 0.4087 |
MP-20 | mp-1224391 | Hf4N3 | 13.43 | data_[Hf12N9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.1961]
_cell_length_b [3.1961]
_cell_length_c [31.6972]
_cell_angle_alpha [90.0000]
_cell_an... | 0.608 |
MP-20 | mp-1223046 | LaMnFeGe2 | 7.254 | data_[La2Mn2Fe2Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Mn 1.5500 1.4000 0.8775
Fe 1.8300 1.4000 0.8525
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [4.1106]
_cell_length_b [4.... | 0.3284 |
MP-20 | mp-974435 | Re3N | 18.95 | data_[Re3N1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [2.8374]
_cell_length_b [2.8374]
_cell_length_c [7.1969]
_cell_angle_alpha [90.0000]
_cell_an... | 0.858 |
MP-20 | mp-776264 | LiFeF4 | 2.761 | data_[Li4Fe4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.6739]
_cell_length_b [5.2320]
_cell_length_c [5.4682]
_ce... | 0.125 |
MP-20 | mp-1178547 | AlRhO3 | 5.779 | data_[Al2Rh2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Rh 2.2800 1.3500 0.7450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.1514]
_cell_length_b [3.1514]
_cell_length_c [11.8852]
... | 0.2616 |
MP-20 | mp-571271 | TmPt2 | 16.574 | data_[Tm8Pt16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.6524]
_cell_length_b [7.6524]
_cell_length_c [7.6524]
_cell_angle_alpha [90.0000]
_cell... | 0.7504 |
MP-20 | mp-1030 | SbPt7 | 18.867 | data_[Sb4Pt28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.0601]
_cell_length_b [8.0601]
_cell_length_c [8.0601]
_cell_angle_alpha [90.0000]
_cell... | 0.8542 |
MP-20 | mp-755971 | Li2Mn3TeO8 | 4.339 | data_[Li6Mn9Te3O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.8775
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.1054]
_cell_length_b [6.10... | 0.1965 |
MP-20 | mp-1224529 | HfInNi2 | 10.556 | data_[Hf1In1Ni2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
In 1.7800 1.5500 0.9400
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.2256]
_cell_length_b [3.2256]
_cell_length_c [6.2095]
_... | 0.4779 |
MP-20 | mp-1216984 | U12FeNi | 18.312 | data_[U24Fe2Ni2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Fe 1.8300 1.4000 0.8525
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [I422]
_cell_length_a [10.1811]
_cell_length_b [10.1811]
_cell_length_c [5.1979]
_c... | 0.8291 |
MP-20 | mp-1215751 | Zr10(IrPt)3 | 10.755 | data_[Zr10Ir3Pt3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Ir 2.2000 1.3500 0.7650
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [8.1882]
_cell_length_b [8.1882]
_cell_length_c [5.5153]
_... | 0.4869 |
MP-20 | mp-1105990 | Ho5Ge3C | 8.729 | data_[Ho10Ge6C2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Ge 2.0100 1.2500 0.7700
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P6_3/mcm]
_cell_length_a [8.4856]
_cell_length_b [8.4856]
_cell_length_c [6.4343]
... | 0.3952 |
MP-20 | mp-649 | FePt3 | 18.372 | data_[Fe1Pt3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.8696]
_cell_length_b [3.8696]
_cell_length_c [3.8696]
_cell_angle_alpha [90.0000]
_cell_... | 0.8318 |
MP-20 | mp-10173 | Li | 0.571 | data_[Li2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.0775]
_cell_length_b [3.0775]
_cell_length_c [4.9229]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_an... | 0.0259 |
MP-20 | mp-1030235 | Te3MoWSe | 5.858 | data_[Te6Mo2W2Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Mo 2.1600 1.4500 0.7750
W 2.3600 1.3500 0.7667
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.5005]
_cell_length_b [3.500... | 0.2652 |
MP-20 | mp-10204 | MnSe | 5.772 | data_[Mn2Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.8775
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.8594]
_cell_length_b [3.8594]
_cell_length_c [5.9724]
_cell_angle_alpha [90.0000]
_ce... | 0.2613 |
MP-20 | mp-10132 | UB2Os3 | 17.325 | data_[U1B2Os3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
B 2.0400 0.8500 0.4100
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [5.5718]
_cell_length_b [5.5718]
_cell_length_c [2.9601]
_cell... | 0.7844 |
MP-20 | mp-20879 | CaHgPb | 8.561 | data_[Ca2Hg2Pb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Hg 2.0000 1.5000 1.2450
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.1518]
_cell_length_b [5.1518]
_cell_length_c [7.5587]... | 0.3876 |
MP-20 | mp-638729 | Cs2ZrCl6 | 3.005 | data_[Cs8Zr4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Zr 1.3300 1.5500 0.8600
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.7996]
_cell_length_b [10.7996]
_cell_length_c [10.7996... | 0.1361 |
MP-20 | mp-30731 | HoSnPd2 | 10.564 | data_[Ho4Sn4Pd8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Sn 1.9600 1.4500 0.8300
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.7836]
_cell_length_b [6.7836]
_cell_length_c [6.7836]
_c... | 0.4783 |
MP-20 | mp-1103107 | Li | 0.57 | data_[Li24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [16.0932]
_cell_length_b [5.5754]
_cell_length_c [5.4069]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angl... | 0.0258 |
MP-20 | mp-1217699 | Tb2InAg | 8.688 | data_[Tb2In1Ag1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
In 1.7800 1.5500 0.9400
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.7093]
_cell_length_b [3.7093]
_cell_length_c [7.5088]
_... | 0.3934 |
MP-20 | mp-1185418 | LiZnPt2 | 13.869 | data_[Li4Zn4Pt8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zn 1.6500 1.3500 0.8800
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.0506]
_cell_length_b [6.0506]
_cell_length_c [6.0506]
_c... | 0.6279 |
MP-20 | mp-1186887 | RbNa2Bi | 4.191 | data_[Rb4Na8Bi4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Na 0.9300 1.8000 1.1600
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.1412]
_cell_length_b [8.1412]
_cell_length_c [8.1412]
_c... | 0.1897 |
MP-20 | mp-10312 | HfVGe | 10.017 | data_[Hf4V4Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
V 1.6300 1.3500 0.7775
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.7257]
_cell_length_b [3.7257]
_cell_length_c [14.4303]
_c... | 0.4535 |
MP-20 | mp-865582 | Li2CdPd | 6.196 | data_[Li8Cd4Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cd 1.6900 1.5500 1.0900
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.2951]
_cell_length_b [6.2951]
_cell_length_c [6.2951]
_c... | 0.2805 |
MP-20 | mp-1180 | MnPt3 | 17.433 | data_[Mn1Pt3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.8775
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.9361]
_cell_length_b [3.9361]
_cell_length_c [3.9361]
_cell_angle_alpha [90.0000]
_cell_... | 0.7893 |
MP-20 | mp-1208150 | ThCrSb3 | 8.502 | data_[Th4Cr4Sb12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Cr 1.6600 1.4000 0.9400
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [12.9558]
_cell_length_b [6.3152]
_cell_length_c [6.2000]
_... | 0.3849 |
MP-20 | mp-607111 | AlPt3 | 16.801 | data_[Al4Pt12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [5.5183]
_cell_length_b [5.5183]
_cell_length_c [7.9484]
_cell_angle_alpha [90.0000]
_cel... | 0.7607 |
MP-20 | mp-1216950 | TiCoNiSn | 8.331 | data_[Ti4Co4Ni4Sn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Co 1.8800 1.3500 0.7683
Ni 1.9100 1.3500 0.7400
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.0966]
_cell_length_b [6.... | 0.3772 |
MP-20 | mp-768681 | Li2Cr3SnO8 | 4.386 | data_[Li6Cr9Sn3O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.0020]
_cell_length_b [6.00... | 0.1986 |
MP-20 | mp-1213048 | ErAsSe | 8.022 | data_[Er4As4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
As 2.1800 1.1500 0.6600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [17.4472]
_cell_length_b [3.8940]
_cell_length_c [3.9136]
_c... | 0.3632 |
MP-20 | mp-11472 | SrHg2 | 8.943 | data_[Sr1Hg2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [5.0910]
_cell_length_b [5.0910]
_cell_length_c [4.0436]
_cell_angle_alpha [90.0000]
_cell... | 0.4049 |
MP-20 | mp-867264 | Re3Os | 20.894 | data_[Re6Os2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.5649]
_cell_length_b [5.5649]
_cell_length_c [4.4381]
_cell_angle_alpha [90.0000]
_ce... | 0.946 |
MP-20 | mp-188 | AlPt3 | 16.841 | data_[Al1Pt3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.9228]
_cell_length_b [3.9228]
_cell_length_c [3.9228]
_cell_angle_alpha [90.0000]
_cell_... | 0.7625 |
MP-20 | mp-1094075 | P | 0.753 | data_[P10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.5983]
_cell_length_b [19.8099]
_cell_length_c [6.3442]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.9297]
_cell_angle_g... | 0.0341 |
MP-20 | mp-1102111 | PrRe2 | 14.2 | data_[Pr4Re8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Re 1.9000 1.3500 0.7125
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.5503]
_cell_length_b [5.5503]
_cell_length_c [9.0000]
_cell_angle_alpha [90.0000]
_ce... | 0.6429 |
MP-20 | mp-5529 | MnFe2Si | 7.394 | data_[Mn4Fe8Si4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.8775
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.5925]
_cell_length_b [5.5925]
_cell_length_c [5.5925]
_c... | 0.3348 |
MP-20 | mp-752765 | LiV2(CO3)4 | 2.145 | data_[Li1V2C4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.7327]
_cell_length_b [6.5056]
_c... | 0.0971 |
MP-20 | mp-865496 | VIr3 | 18.486 | data_[V2Ir6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.4659]
_cell_length_b [5.4659]
_cell_length_c [4.3578]
_cell_angle_alpha [90.0000]
_cell... | 0.837 |
MP-20 | mp-1228178 | Ba3SrY2(SbO6)2 | 6.045 | data_[Ba3Sr1Y2Sb2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
Y 1.2200 1.8000 1.0400
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [... | 0.2737 |
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