GaHg2SbCl4
Alexandria ALEXAlex-ID: agm005253282 · 空间群: Pbcn (#60)
基础信息
化学式
GaHg2SbCl4
Alex-ID
agm005253282
元素数
4
位点数
64
空间群
Pbcn (#60)
晶系
orthorhombic
体积
2,046.68
ų
晶胞参数 a
9.0479
Å
晶胞参数 b
12.3974
Å
晶胞参数 c
18.2461
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
GaHg2SbCl4
Ga
8.00 · 12.5%
Hg
16.00 · 25.0%
Sb
8.00 · 12.5%
Cl
32.00 · 50.0%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-1.0501
eV/atom
校正后总能量
-169.4045
eV
原始总能量
-169.4045
eV
电子结构
间接带隙
0.7593
eV
直接带隙
0.8180
eV
费米能级态密度
-0.8921
总磁矩
0.0000
μB
其他信息
原型 ID
ABC2D4_117_spg60
分解产物
GaHg2SbCl4
计算时间
2023-04-28 12:17:11.327310
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: agm005253282).
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 agm005253282
data_agm005253282
_cell_length_a 9.04789
_cell_length_b 12.39744
_cell_length_c 18.24614
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2046.68272
_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
Ga1 Ga 0.58029 0.89302 0.62225 1.00000
Ga2 Ga 0.41971 0.89302 0.12225 1.00000
Ga3 Ga 0.08029 0.60698 0.62225 1.00000
Ga4 Ga 0.91971 0.60698 0.12225 1.00000
Ga5 Ga 0.41971 0.10698 0.37775 1.00000
Ga6 Ga 0.91971 0.39302 0.37775 1.00000
Ga7 Ga 0.08029 0.39302 0.87775 1.00000
Ga8 Ga 0.58029 0.10698 0.87775 1.00000
Hg1 Hg 0.80800 0.25993 0.62399 1.00000
Hg2 Hg 0.02717 0.00000 0.75000 1.00000
Hg3 Hg 0.19200 0.74007 0.37601 1.00000
Hg4 Hg 0.69200 0.75993 0.37601 1.00000
Hg5 Hg 0.69200 0.24007 0.12399 1.00000
Hg6 Hg 0.19200 0.25993 0.12399 1.00000
Hg7 Hg 0.30800 0.75993 0.87601 1.00000
Hg8 Hg 0.47283 0.50000 0.25000 1.00000
Hg9 Hg 0.50000 0.50000 0.50000 1.00000
Hg10 Hg 0.52717 0.50000 0.75000 1.00000
Hg11 Hg 0.97283 0.00000 0.25000 1.00000
Hg12 Hg 0.30800 0.24007 0.62399 1.00000
Hg13 Hg 0.00000 0.00000 0.00000 1.00000
Hg14 Hg 0.80800 0.74007 0.87601 1.00000
Hg15 Hg 0.00000 0.00000 0.50000 1.00000
Hg16 Hg 0.50000 0.50000 0.00000 1.00000
Sb1 Sb 0.45145 0.37696 0.12445 1.00000
Sb2 Sb 0.95145 0.87696 0.37555 1.00000
Sb3 Sb 0.04855 0.87696 0.87555 1.00000
Sb4 Sb 0.54855 0.37696 0.62445 1.00000
Sb5 Sb 0.04855 0.12304 0.62445 1.00000
Sb6 Sb 0.95145 0.12304 0.12445 1.00000
Sb7 Sb 0.45145 0.62304 0.37555 1.00000
Sb8 Sb 0.54855 0.62304 0.87555 1.00000
Cl1 Cl 0.35829 0.93055 0.66107 1.00000
Cl2 Cl 0.08139 0.25140 0.95120 1.00000
Cl3 Cl 0.73231 0.14297 0.78595 1.00000
Cl4 Cl 0.26769 0.14297 0.28595 1.00000
Cl5 Cl 0.35829 0.06945 0.83893 1.00000
Cl6 Cl 0.91861 0.74860 0.04880 1.00000
Cl7 Cl 0.64171 0.93055 0.16107 1.00000
Cl8 Cl 0.23231 0.64297 0.71405 1.00000
Cl9 Cl 0.14171 0.56945 0.16107 1.00000
Cl10 Cl 0.85829 0.56945 0.66107 1.00000
Cl11 Cl 0.41861 0.75140 0.04880 1.00000
Cl12 Cl 0.73231 0.85703 0.71405 1.00000
Cl13 Cl 0.58139 0.75140 0.54880 1.00000
Cl14 Cl 0.85829 0.43055 0.83893 1.00000
Cl15 Cl 0.58139 0.24860 0.95120 1.00000
Cl16 Cl 0.08139 0.74860 0.54880 1.00000
Cl17 Cl 0.33507 0.03344 0.05975 1.00000
Cl18 Cl 0.66493 0.96656 0.94025 1.00000
Cl19 Cl 0.83507 0.46656 0.05975 1.00000
Cl20 Cl 0.16493 0.53344 0.94025 1.00000
Cl21 Cl 0.33507 0.96656 0.44025 1.00000
Cl22 Cl 0.14171 0.43055 0.33893 1.00000
Cl23 Cl 0.41861 0.24860 0.45120 1.00000
Cl24 Cl 0.64171 0.06945 0.33893 1.00000
Cl25 Cl 0.83507 0.53344 0.44025 1.00000
Cl26 Cl 0.76769 0.35703 0.28595 1.00000
Cl27 Cl 0.66493 0.03344 0.55975 1.00000
Cl28 Cl 0.91861 0.25140 0.45120 1.00000
Cl29 Cl 0.16493 0.46656 0.55975 1.00000
Cl30 Cl 0.76769 0.64297 0.21405 1.00000
Cl31 Cl 0.26769 0.85703 0.21405 1.00000
Cl32 Cl 0.23231 0.35703 0.78595 1.00000
