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CsHS

Alexandria ALEX

Alex-ID: agm078216366 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式
CsHS
Alex-ID
agm078216366
元素数
3
位点数
12
空间群
Pnma (#62)
晶系
orthorhombic
体积
387.67
ų
晶胞参数 a
4.9328
Å
晶胞参数 b
5.4318
Å
晶胞参数 c
14.4685
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
CsHS
Cs
4.00 · 33.3%
H
4.00 · 33.3%
S
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0015
eV/atom
形成能
-1.0610
eV/atom
校正后总能量
-45.6266
eV
原始总能量
-42.9728
eV

电子结构

间接带隙
3.1246
eV
直接带隙
3.1246
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_437_spg58

分解产物

CsHS

计算时间

2025-04-01 06:59:00.105910

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: agm078216366).

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 agm078216366
data_agm078216366
_cell_length_a     4.93277
_cell_length_b     5.43178
_cell_length_c     14.46851
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       387.66525
_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 0.35113 0.49886 0.38082 1.00000
  Cs2 Cs 0.14887 0.50114 0.88082 1.00000
  Cs3 Cs 0.85113 0.00114 0.61918 1.00000
  Cs4 Cs 0.64887 0.99886 0.11918 1.00000
  H1 H 0.03454 0.99902 0.30431 1.00000
  H2 H 0.46546 0.00098 0.80431 1.00000
  H3 H 0.53454 0.50098 0.69569 1.00000
  H4 H 0.96546 0.49902 0.19569 1.00000
  S1 S 0.83703 0.99862 0.36889 1.00000
  S2 S 0.66297 0.00138 0.86889 1.00000
  S3 S 0.33703 0.50138 0.63111 1.00000
  S4 S 0.16297 0.49862 0.13111 1.00000
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