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CsHAuSe3

Alexandria ALEX

Alex-ID: agm007019773 · 空间群: P-1 (#2)

基础信息

化学式
CsHAuSe3
Alex-ID
agm007019773
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
380.94
ų
晶胞参数 a
5.7090
Å
晶胞参数 b
7.8510
Å
晶胞参数 c
9.8755
Å
α 角
87.57
°
β 角
78.87
°
γ 角
61.47
°

组成

元素组成(原子分数)
组成信息
化学式
CsHAuSe3
Cs
2.00 · 16.7%
H
2.00 · 16.7%
Au
2.00 · 16.7%
Se
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0324
eV/atom
形成能
-0.4033
eV/atom
校正后总能量
-40.5308
eV
原始总能量
-40.5308
eV

电子结构

间接带隙
0.8770
eV
直接带隙
0.9147
eV
费米能级态密度
-0.0506
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD3_890_spg2

分解产物

CsAuSe3 H2Se CsAuSe2

计算时间

2024-03-26 15:46:39

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: agm007019773).

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

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm007019773
data_agm007019773
_cell_length_a     5.70903
_cell_length_b     7.85100
_cell_length_c     9.87546
_cell_angle_alpha  87.57149
_cell_angle_beta   78.87057
_cell_angle_gamma  61.47324
_cell_volume       380.94436
_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
  Cs1 Cs 0.91925 0.64072 0.73928 1.00000
  Cs2 Cs 0.08075 0.35928 0.26072 1.00000
  H1 H 0.30709 0.96512 0.53276 1.00000
  H2 H 0.69291 0.03488 0.46724 1.00000
  Au1 Au 0.32014 0.76659 0.27451 1.00000
  Au2 Au 0.67986 0.23341 0.72549 1.00000
  Se1 Se 0.42374 0.75193 0.50575 1.00000
  Se2 Se 0.74607 0.90546 0.07714 1.00000
  Se3 Se 0.78355 0.25120 0.95095 1.00000
  Se4 Se 0.57626 0.24807 0.49425 1.00000
  Se5 Se 0.21645 0.74880 0.04905 1.00000
  Se6 Se 0.25393 0.09454 0.92286 1.00000
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