Hg4P3Pb
Alexandria ALEXAlex-ID: agm006233603 · 空间群: Pbca (#61)
基础信息
化学式
Hg4P3Pb
Alex-ID
agm006233603
元素数
3
位点数
64
空间群
Pbca (#61)
晶系
orthorhombic
体积
1,847.93
ų
晶胞参数 a
10.6600
Å
晶胞参数 b
10.9285
Å
晶胞参数 c
15.8623
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
组成
元素组成（原子分数）
组成信息
化学式
Hg4P3Pb
Hg
32.00 · 50.0%
P
24.00 · 37.5%
Pb
8.00 · 12.5%
能量与稳定性
凸包上方能量
0.2327
eV/atom
形成能
0.2279
eV/atom
校正后总能量
-156.4681
eV
原始总能量
-156.4681
eV
电子结构
间接带隙
0.1047
eV
直接带隙
0.2165
eV
费米能级态密度
11.5952
总磁矩
0.0000
μB
其他信息
原型 ID
AB3C4_130_spg61
分解产物
Hg HgP14Pb Pb
计算时间
2024-10-21 13:37:47
引用参考
Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006233603).
文献引用
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
BibTeX
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}晶体结构 3D 渲染
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样式: Ball & Stick
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm006233603
data_agm006233603
_cell_length_a 10.66005
_cell_length_b 10.92850
_cell_length_c 15.86230
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1847.93147
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hg1 Hg 0.56741 0.16440 0.64336 1.00000
Hg2 Hg 0.93259 0.83560 0.14336 1.00000
Hg3 Hg 0.43259 0.66440 0.85664 1.00000
Hg4 Hg 0.06741 0.33560 0.35664 1.00000
Hg5 Hg 0.43259 0.83560 0.35664 1.00000
Hg6 Hg 0.06741 0.16440 0.85664 1.00000
Hg7 Hg 0.56741 0.33560 0.14336 1.00000
Hg8 Hg 0.93259 0.66440 0.64336 1.00000
Hg9 Hg 0.27677 0.07935 0.46165 1.00000
Hg10 Hg 0.22323 0.92065 0.96165 1.00000
Hg11 Hg 0.72323 0.57935 0.03835 1.00000
Hg12 Hg 0.77677 0.42065 0.53835 1.00000
Hg13 Hg 0.72323 0.92065 0.53835 1.00000
Hg14 Hg 0.77677 0.07935 0.03835 1.00000
Hg15 Hg 0.27677 0.42065 0.96165 1.00000
Hg16 Hg 0.22323 0.57935 0.46165 1.00000
Hg17 Hg 0.62894 0.17102 0.39897 1.00000
Hg18 Hg 0.87106 0.82898 0.89897 1.00000
Hg19 Hg 0.37106 0.67102 0.10103 1.00000
Hg20 Hg 0.12894 0.32898 0.60103 1.00000
Hg21 Hg 0.37106 0.82898 0.60103 1.00000
Hg22 Hg 0.12894 0.17102 0.10103 1.00000
Hg23 Hg 0.62894 0.32898 0.89897 1.00000
Hg24 Hg 0.87106 0.67102 0.39897 1.00000
Hg25 Hg 0.84858 0.08774 0.23969 1.00000
Hg26 Hg 0.65142 0.91226 0.73969 1.00000
Hg27 Hg 0.15142 0.58774 0.26031 1.00000
Hg28 Hg 0.34858 0.41226 0.76031 1.00000
Hg29 Hg 0.15142 0.91226 0.76031 1.00000
Hg30 Hg 0.34858 0.08774 0.26031 1.00000
Hg31 Hg 0.84858 0.41226 0.73969 1.00000
Hg32 Hg 0.65142 0.58774 0.23969 1.00000
P1 P 0.74249 0.17871 0.54073 1.00000
P2 P 0.75751 0.82129 0.04073 1.00000
P3 P 0.25751 0.67871 0.95927 1.00000
P4 P 0.24249 0.32129 0.45927 1.00000
P5 P 0.25751 0.82129 0.45927 1.00000
P6 P 0.24249 0.17871 0.95927 1.00000
P7 P 0.74249 0.32129 0.04073 1.00000
P8 P 0.75751 0.67871 0.54073 1.00000
P9 P 0.09947 0.07555 0.24817 1.00000
P10 P 0.40053 0.92445 0.74817 1.00000
P11 P 0.90053 0.57555 0.25183 1.00000
P12 P 0.59947 0.42445 0.75183 1.00000
P13 P 0.90053 0.92445 0.75183 1.00000
P14 P 0.59947 0.07555 0.25183 1.00000
P15 P 0.09947 0.42445 0.74817 1.00000
P16 P 0.40053 0.57555 0.24817 1.00000
P17 P 0.37571 0.12517 0.72541 1.00000
P18 P 0.12429 0.87483 0.22541 1.00000
P19 P 0.62429 0.62517 0.77459 1.00000
P20 P 0.87571 0.37483 0.27459 1.00000
P21 P 0.62429 0.87483 0.27459 1.00000
P22 P 0.87571 0.12517 0.77459 1.00000
P23 P 0.37571 0.37483 0.22541 1.00000
P24 P 0.12429 0.62517 0.72541 1.00000
Pb1 Pb 0.97015 0.09284 0.61394 1.00000
Pb2 Pb 0.52985 0.90716 0.11394 1.00000
Pb3 Pb 0.02985 0.59284 0.88606 1.00000
Pb4 Pb 0.47015 0.40716 0.38606 1.00000
Pb5 Pb 0.02985 0.90716 0.38606 1.00000
Pb6 Pb 0.47015 0.09284 0.88606 1.00000
Pb7 Pb 0.97015 0.40716 0.11394 1.00000
Pb8 Pb 0.52985 0.59284 0.61394 1.00000
