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Cs4Bi2S5

Alexandria ALEX

Alex-ID: agm005657149 · 空间群: Cm (#8)

基础信息

化学式
Cs4Bi2S5
Alex-ID
agm005657149
元素数
3
位点数
11
空间群
Cm (#8)
晶系
monoclinic
体积
471.01
ų
晶胞参数 a
7.1577
Å
晶胞参数 b
7.1577
Å
晶胞参数 c
10.0391
Å
α 角
77.65
°
β 角
77.65
°
γ 角
71.69
°

组成

元素组成(原子分数)
组成信息
化学式
Cs4Bi2S5
Cs
4.00 · 36.4%
Bi
2.00 · 18.2%
S
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.0404
eV/atom
形成能
-1.1464
eV/atom
校正后总能量
-44.4348
eV
原始总能量
-41.1175
eV

电子结构

间接带隙
2.1663
eV
直接带隙
2.1864
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

A2B4C5_670_spg8

分解产物

CsBiS2 Cs3BiS3

计算时间

2023-06-22 15:50:09.697970

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: agm005657149).

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 agm005657149
data_agm005657149
_cell_length_a     7.15774
_cell_length_b     7.15774
_cell_length_c     10.03907
_cell_angle_alpha  77.65304
_cell_angle_beta   77.65305
_cell_angle_gamma  71.69394
_cell_volume       471.00827
_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 0.94839 0.94839 0.04845 1.00000
  Cs2 Cs 0.05093 0.05093 0.48515 1.00000
  Cs3 Cs 0.36495 0.36495 0.11810 1.00000
  Cs4 Cs 0.69144 0.69144 0.84029 1.00000
  Bi1 Bi 0.33991 0.33991 0.72648 1.00000
  Bi2 Bi 0.60567 0.60567 0.34850 1.00000
  S1 S 0.22488 0.69399 0.77116 1.00000
  S2 S 0.85237 0.39830 0.18055 1.00000
  S3 S 0.39830 0.85237 0.18055 1.00000
  S4 S 0.69399 0.22488 0.77116 1.00000
  S5 S 0.37222 0.37222 0.45836 1.00000
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