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CsBiF6

Alexandria ALEX

Alex-ID: agm068875810 · 空间群: P-31c (#163)

Alexandria Database API

基础信息

化学式
CsBiF6
Alex-ID
agm068875810
元素数
3
位点数
16
空间群
P-31c (#163)
晶系
trigonal
体积
393.57
ų
晶胞参数 a
6.1804
Å
晶胞参数 b
6.1804
Å
晶胞参数 c
11.8977
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
CsBiF6
Cs
2.00 · 12.5%
Bi
2.00 · 12.5%
F
12.00 · 75.0%

能量与稳定性

凸包上方能量
0.0116
eV/atom
形成能
-2.5605
eV/atom
校正后总能量
-67.4895
eV
原始总能量
-67.4895
eV

电子结构

间接带隙
2.9340
eV
直接带隙
2.9443
eV
费米能级态密度
0.0000
总磁矩
0.1159
μB

其他信息

原型 ID

ABC6_1270_spg5

分解产物

CsBiF6

计算时间

2024-09-14 21:25:58.544198

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: agm068875810).

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 agm068875810
data_agm068875810
_cell_length_a     6.18036
_cell_length_b     6.18036
_cell_length_c     11.89772
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       393.56933
_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 0.33333 0.66667 0.25000 1.00000
  Cs2 Cs 0.66667 0.33333 0.75000 1.00000
  Bi1 Bi 0.00000 0.00000 0.50000 1.00000
  Bi2 Bi 0.00000 0.00000 0.00000 1.00000
  F1 F 0.28842 0.24479 0.39948 1.00000
  F2 F 0.71158 0.75521 0.60052 1.00000
  F3 F 0.95637 0.71158 0.39948 1.00000
  F4 F 0.28842 0.04363 0.10052 1.00000
  F5 F 0.04363 0.28842 0.60052 1.00000
  F6 F 0.71158 0.95637 0.89948 1.00000
  F7 F 0.75521 0.04363 0.39948 1.00000
  F8 F 0.95637 0.24479 0.10052 1.00000
  F9 F 0.24479 0.95637 0.60052 1.00000
  F10 F 0.04363 0.75521 0.89948 1.00000
  F11 F 0.75521 0.71158 0.10052 1.00000
  F12 F 0.24479 0.28842 0.89948 1.00000
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