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Cs2BiF

Alexandria ALEX

Alex-ID: agm005495742 · 空间群: I-42d (#122)

基础信息

化学式
Cs2BiF
Alex-ID
agm005495742
元素数
3
位点数
8
空间群
I-42d (#122)
晶系
tetragonal
体积
390.61
ų
晶胞参数 a
7.9973
Å
晶胞参数 b
7.9973
Å
晶胞参数 c
7.9973
Å
α 角
112.52
°
β 角
112.52
°
γ 角
103.54
°

组成

元素组成(原子分数)
组成信息
化学式
Cs2BiF
Cs
4.00 · 50.0%
Bi
2.00 · 25.0%
F
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.3602
eV/atom
形成能
-1.2735
eV/atom
校正后总能量
-24.2168
eV
原始总能量
-24.2168
eV

电子结构

间接带隙
0.0850
eV
直接带隙
0.1119
eV
费米能级态密度
5.3151
总磁矩
4.1016
μB

其他信息

原型 ID

ABC2_784_spg122

分解产物

CsBi CsF

计算时间

2023-03-18 22:53:04.617290

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: agm005495742).

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 agm005495742
data_agm005495742
_cell_length_a     7.99728
_cell_length_b     7.99728
_cell_length_c     7.99728
_cell_angle_alpha  112.51687
_cell_angle_beta   112.51687
_cell_angle_gamma  103.53793
_cell_volume       390.61344
_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 0.37500 0.76578 0.89078 1.00000
  Cs2 Cs 0.87500 0.48422 0.10922 1.00000
  Cs3 Cs 0.23422 0.12500 0.60922 1.00000
  Cs4 Cs 0.51578 0.62500 0.39078 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Bi2 Bi 0.75000 0.25000 0.50000 1.00000
  F1 F 0.50000 0.50000 0.00000 1.00000
  F2 F 0.25000 0.75000 0.50000 1.00000
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