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CsBi5S8

Alexandria ALEX

Alex-ID: agm006115955 · 空间群: C2/m (#12)

基础信息

化学式
CsBi5S8
Alex-ID
agm006115955
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
422.99
ų
晶胞参数 a
4.0875
Å
晶胞参数 b
10.1772
Å
晶胞参数 c
10.7018
Å
α 角
104.28
°
β 角
101.01
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
CsBi5S8
Cs
1.00 · 7.1%
Bi
5.00 · 35.7%
S
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0121
eV/atom
形成能
-0.8673
eV/atom
校正后总能量
-65.4230
eV
原始总能量
-60.1153
eV

电子结构

间接带隙
1.0138
eV
直接带隙
1.2566
eV
费米能级态密度
-0.0143
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C8_116_spg12

分解产物

CsBi3S5 Bi2S3

计算时间

2023-08-11 08:02:34.107481

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: agm006115955).

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 agm006115955
data_agm006115955
_cell_length_a     4.08754
_cell_length_b     10.17718
_cell_length_c     10.70184
_cell_angle_alpha  104.27532
_cell_angle_beta   101.00958
_cell_angle_gamma  90.00001
_cell_volume       422.98555
_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 0.50010 0.49979 0.00020 1.00000
  Bi1 Bi 0.29491 0.66061 0.58983 1.00000
  Bi2 Bi 0.70507 0.33930 0.41013 1.00000
  Bi3 Bi 0.34413 0.04244 0.68827 1.00000
  Bi4 Bi 0.65585 0.95759 0.31171 1.00000
  Bi5 Bi 0.99999 0.00004 0.99998 1.00000
  S1 S 0.23090 0.14975 0.46180 1.00000
  S2 S 0.76906 0.85026 0.53812 1.00000
  S3 S 0.16800 0.48833 0.33599 1.00000
  S4 S 0.83202 0.51166 0.66404 1.00000
  S5 S 0.08094 0.81194 0.16188 1.00000
  S6 S 0.91905 0.18809 0.83809 1.00000
  S7 S 0.42211 0.85045 0.84421 1.00000
  S8 S 0.57788 0.14974 0.15576 1.00000
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