Cs12Ag5Hg3
Alexandria ALEXAlex-ID: agm001256502 · 空间群: Ia-3d (#230)
基础信息
化学式
Cs12Ag5Hg3
Alex-ID
agm001256502
元素数
3
位点数
80
空间群
Ia-3d (#230)
晶系
cubic
体积
5,703.77
ų
晶胞参数 a
19.4952
Å
晶胞参数 b
19.4952
Å
晶胞参数 c
19.4952
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°
组成
元素组成（原子分数）
组成信息
化学式
Cs12Ag5Hg3
Hg
12.00 · 15.0%
Ag
20.00 · 25.0%
Cs
48.00 · 60.0%
能量与稳定性
凸包上方能量
0.1416
eV/atom
形成能
0.0706
eV/atom
校正后总能量
-96.8165
eV
原始总能量
-96.8165
eV
电子结构
间接带隙
0.0000
eV
直接带隙
0.0234
eV
费米能级态密度
88.8168
总磁矩
0.0284
μB
其他信息
原型 ID
A3B5C12_37_spg230
分解产物
Cs2Hg Cs Ag
计算时间
2021-07-01 17:48:17.037557
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: agm001256502).
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 agm001256502
data_agm001256502
_cell_length_a 19.49522
_cell_length_b 19.49522
_cell_length_c 19.49522
_cell_angle_alpha 109.47122
_cell_angle_beta 109.47122
_cell_angle_gamma 109.47122
_cell_volume 5703.77280
_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 0.75000 0.37500 0.12500 1.00000
Hg2 Hg 0.87500 0.75000 0.12500 1.00000
Hg3 Hg 0.37500 0.75000 0.62500 1.00000
Hg4 Hg 0.25000 0.12500 0.37500 1.00000
Hg5 Hg 0.87500 0.12500 0.25000 1.00000
Hg6 Hg 0.37500 0.62500 0.25000 1.00000
Hg7 Hg 0.62500 0.37500 0.75000 1.00000
Hg8 Hg 0.12500 0.87500 0.75000 1.00000
Hg9 Hg 0.75000 0.87500 0.62500 1.00000
Hg10 Hg 0.62500 0.25000 0.37500 1.00000
Hg11 Hg 0.12500 0.25000 0.87500 1.00000
Hg12 Hg 0.25000 0.62500 0.87500 1.00000
Ag1 Ag 0.12500 0.37500 0.25000 1.00000
Ag2 Ag 0.00000 0.50000 0.00000 1.00000
Ag3 Ag 0.00000 0.00000 0.00000 1.00000
Ag4 Ag 0.37500 0.25000 0.12500 1.00000
Ag5 Ag 0.50000 0.00000 0.50000 1.00000
Ag6 Ag 0.50000 0.50000 0.00000 1.00000
Ag7 Ag 0.12500 0.75000 0.37500 1.00000
Ag8 Ag 0.75000 0.12500 0.87500 1.00000
Ag9 Ag 0.75000 0.62500 0.37500 1.00000
Ag10 Ag 0.37500 0.12500 0.75000 1.00000
Ag11 Ag 0.62500 0.87500 0.25000 1.00000
Ag12 Ag 0.50000 0.50000 0.50000 1.00000
Ag13 Ag 0.50000 0.00000 0.00000 1.00000
Ag14 Ag 0.00000 0.00000 0.50000 1.00000
Ag15 Ag 0.25000 0.37500 0.62500 1.00000
Ag16 Ag 0.25000 0.87500 0.12500 1.00000
Ag17 Ag 0.00000 0.50000 0.50000 1.00000
Ag18 Ag 0.87500 0.25000 0.62500 1.00000
Ag19 Ag 0.62500 0.75000 0.87500 1.00000
Ag20 Ag 0.87500 0.62500 0.75000 1.00000
Cs1 Cs 0.71724 0.12686 0.04395 1.00000
Cs2 Cs 0.32672 0.54395 0.41709 1.00000
Cs3 Cs 0.95605 0.37314 0.28276 1.00000
Cs4 Cs 0.54395 0.21724 0.12686 1.00000
Cs5 Cs 0.59038 0.71724 0.67328 1.00000
Cs6 Cs 0.95605 0.58291 0.17328 1.00000
Cs7 Cs 0.32672 0.78276 0.40962 1.00000
Cs8 Cs 0.08291 0.90962 0.12686 1.00000
Cs9 Cs 0.58291 0.95605 0.67328 1.00000
Cs10 Cs 0.71724 0.59038 0.17328 1.00000
Cs11 Cs 0.78276 0.45605 0.37314 1.00000
Cs12 Cs 0.82672 0.91709 0.04395 1.00000
Cs13 Cs 0.12686 0.71724 0.54395 1.00000
Cs14 Cs 0.37314 0.41709 0.09038 1.00000
Cs15 Cs 0.09038 0.91709 0.37314 1.00000
Cs16 Cs 0.40962 0.12686 0.58291 1.00000
Cs17 Cs 0.09038 0.17328 0.21724 1.00000
Cs18 Cs 0.45605 0.67328 0.08291 1.00000
Cs19 Cs 0.82672 0.90962 0.28276 1.00000
Cs20 Cs 0.12686 0.40962 0.08291 1.00000
Cs21 Cs 0.37314 0.95605 0.78276 1.00000
Cs22 Cs 0.58291 0.62686 0.40962 1.00000
Cs23 Cs 0.91709 0.82672 0.54395 1.00000
Cs24 Cs 0.78276 0.32672 0.90962 1.00000
Cs25 Cs 0.41709 0.37314 0.59038 1.00000
Cs26 Cs 0.08291 0.17328 0.45605 1.00000
Cs27 Cs 0.21724 0.67328 0.09038 1.00000
Cs28 Cs 0.17328 0.09038 0.71724 1.00000
Cs29 Cs 0.62686 0.04395 0.21724 1.00000
Cs30 Cs 0.87314 0.59038 0.91709 1.00000
Cs31 Cs 0.54395 0.32672 0.91709 1.00000
Cs32 Cs 0.59038 0.87314 0.41709 1.00000
Cs33 Cs 0.90962 0.82672 0.78276 1.00000
Cs34 Cs 0.90962 0.08291 0.62686 1.00000
Cs35 Cs 0.87314 0.28276 0.45605 1.00000
Cs36 Cs 0.17328 0.08291 0.95605 1.00000
Cs37 Cs 0.62686 0.58291 0.90962 1.00000
Cs38 Cs 0.41709 0.04395 0.32672 1.00000
Cs39 Cs 0.28276 0.40962 0.82672 1.00000
Cs40 Cs 0.21724 0.54395 0.62686 1.00000
Cs41 Cs 0.91709 0.09038 0.87314 1.00000
Cs42 Cs 0.67328 0.21724 0.59038 1.00000
Cs43 Cs 0.45605 0.78276 0.87314 1.00000
Cs44 Cs 0.04395 0.41709 0.82672 1.00000
Cs45 Cs 0.40962 0.28276 0.32672 1.00000
Cs46 Cs 0.04395 0.62686 0.71724 1.00000
Cs47 Cs 0.67328 0.45605 0.58291 1.00000
Cs48 Cs 0.28276 0.87314 0.95605 1.00000
