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Cs12H2Se5

Alexandria ALEX

Alex-ID: agm005651780 · 空间群: C2/m (#12)

基础信息

化学式
Cs12H2Se5
Alex-ID
agm005651780
元素数
3
位点数
19
空间群
C2/m (#12)
晶系
monoclinic
体积
965.30
ų
晶胞参数 a
8.9901
Å
晶胞参数 b
10.7819
Å
晶胞参数 c
11.4353
Å
α 角
105.09
°
β 角
90.00
°
γ 角
114.64
°

组成

元素组成(原子分数)
组成信息
化学式
Cs12H2Se5
Cs
12.00 · 63.2%
H
2.00 · 10.5%
Se
5.00 · 26.3%

能量与稳定性

凸包上方能量
0.0526
eV/atom
形成能
-0.8439
eV/atom
校正后总能量
-50.2438
eV
原始总能量
-50.2438
eV

电子结构

间接带隙
1.6380
eV
直接带隙
1.7248
eV
费米能级态密度
0.0000
总磁矩
0.0013
μB

其他信息

原型 ID

A2B5C12_37_spg12

分解产物

CsH Cs2Se

计算时间

2023-06-27 12:32:15.017863

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: agm005651780).

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 agm005651780
data_agm005651780
_cell_length_a     8.99013
_cell_length_b     10.78186
_cell_length_c     11.43531
_cell_angle_alpha  105.08934
_cell_angle_beta   90.00000
_cell_angle_gamma  114.63966
_cell_volume       965.29817
_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 0.97231 0.94463 0.19039 1.00000
  Cs2 Cs 0.08853 0.65191 0.90214 1.00000
  Cs3 Cs 0.56338 0.65191 0.90214 1.00000
  Cs4 Cs 0.09467 0.68825 0.42963 1.00000
  Cs5 Cs 0.59358 0.68825 0.42963 1.00000
  Cs6 Cs 0.49798 0.99596 0.80575 1.00000
  Cs7 Cs 0.50202 0.00404 0.19425 1.00000
  Cs8 Cs 0.90533 0.31175 0.57037 1.00000
  Cs9 Cs 0.40642 0.31175 0.57037 1.00000
  Cs10 Cs 0.91147 0.34809 0.09786 1.00000
  Cs11 Cs 0.43662 0.34809 0.09786 1.00000
  Cs12 Cs 0.02769 0.05537 0.80961 1.00000
  H1 H 0.76593 1.00000 0.00000 1.00000
  H2 H 0.23407 0.00000 1.00000 1.00000
  Se1 Se 0.31169 0.62337 0.65427 1.00000
  Se2 Se 0.31755 0.63511 0.15459 1.00000
  Se3 Se 0.00000 0.00000 0.50000 1.00000
  Se4 Se 0.68245 0.36489 0.84541 1.00000
  Se5 Se 0.68831 0.37663 0.34573 1.00000
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