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Cs2Cd2Bi5

Alexandria ALEX

Alex-ID: agm009700565 · 空间群: P1 (#1)

基础信息

化学式
Cs2Cd2Bi5
Alex-ID
agm009700565
元素数
3
位点数
18
空间群
P1 (#1)
晶系
triclinic
体积
732.95
ų
晶胞参数 a
7.9462
Å
晶胞参数 b
8.3774
Å
晶胞参数 c
12.9824
Å
α 角
91.17
°
β 角
92.14
°
γ 角
58.07
°

组成

元素组成(原子分数)
组成信息
化学式
Cs2Cd2Bi5
Cs
4.00 · 22.2%
Cd
4.00 · 22.2%
Bi
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.1069
eV/atom
形成能
-0.1325
eV/atom
校正后总能量
-48.3141
eV
原始总能量
-48.3141
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1063
eV
费米能级态密度
6.8926
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_1925_spg1

分解产物

CsBi2 Cs(CdBi)2 Bi

计算时间

2024-04-12 01:00:51.513382

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: agm009700565).

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 agm009700565
data_agm009700565
_cell_length_a     7.94619
_cell_length_b     8.37741
_cell_length_c     12.98236
_cell_angle_alpha  91.16953
_cell_angle_beta   92.14051
_cell_angle_gamma  58.07042
_cell_volume       732.94749
_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 0.09843 0.98784 0.33887 1.00000
  Cs2 Cs 0.86541 0.09752 0.68391 1.00000
  Cs3 Cs 0.35103 0.58029 0.83961 1.00000
  Cs4 Cs 0.55605 0.54157 0.15134 1.00000
  Cd1 Cd 0.31775 0.04236 0.02671 1.00000
  Cd2 Cd 0.82921 0.63449 0.70559 1.00000
  Cd3 Cd 0.74008 0.85986 0.91031 1.00000
  Cd4 Cd 0.27749 0.38958 0.31249 1.00000
  Bi1 Bi 0.94523 0.01908 0.03273 1.00000
  Bi2 Bi 0.51494 0.45444 0.47844 1.00000
  Bi3 Bi 0.59870 0.03976 0.18710 1.00000
  Bi4 Bi 0.95834 0.40906 0.92571 1.00000
  Bi5 Bi 0.43531 0.83436 0.58972 1.00000
  Bi6 Bi 0.86623 0.53044 0.39376 1.00000
  Bi7 Bi 0.35125 0.09976 0.79395 1.00000
  Bi8 Bi 0.98438 0.63334 0.12413 1.00000
  Bi9 Bi 0.62773 0.96252 0.43053 1.00000
  Bi10 Bi 0.18244 0.38373 0.57509 1.00000
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