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CsBiIF3

Alexandria ALEX

Alex-ID: agm002270525 · 空间群: C2/m (#12)

基础信息

化学式
CsBiIF3
Alex-ID
agm002270525
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
349.48
ų
晶胞参数 a
4.4332
Å
晶胞参数 b
8.4148
Å
晶胞参数 c
10.4598
Å
α 角
110.78
°
β 角
90.42
°
γ 角
105.39
°

组成

元素组成(原子分数)
组成信息
化学式
CsBiIF3
Cs
2.00 · 16.7%
I
2.00 · 16.7%
Bi
2.00 · 16.7%
F
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0303
eV/atom
形成能
-2.3813
eV/atom
校正后总能量
-49.6741
eV
原始总能量
-49.6741
eV

电子结构

间接带隙
3.3238
eV
直接带隙
3.4056
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD3_168_spg12

分解产物

CsBi2F7 Cs3Bi2I9 CsI

计算时间

2018-12-21 01:10:06

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: agm002270525).

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 agm002270525
data_agm002270525
_cell_length_a     4.43322
_cell_length_b     8.41483
_cell_length_c     10.45976
_cell_angle_alpha  110.78491
_cell_angle_beta   90.42211
_cell_angle_gamma  105.39233
_cell_volume       349.48018
_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 0.89919 0.29671 0.61834 1.00000
  Cs2 Cs 0.10081 0.70329 0.38166 1.00000
  I1 I 0.64327 0.80123 0.08001 1.00000
  I2 I 0.35673 0.19877 0.91999 1.00000
  Bi1 Bi 0.32585 0.16002 0.22163 1.00000
  Bi2 Bi 0.67415 0.83998 0.77837 1.00000
  F1 F 0.53124 0.55737 0.67940 1.00000
  F2 F 0.69505 0.88801 0.58794 1.00000
  F3 F 0.30495 0.11199 0.41206 1.00000
  F4 F 0.46876 0.44263 0.32060 1.00000
  F5 F 0.13565 0.76402 0.72219 1.00000
  F6 F 0.86435 0.23598 0.27781 1.00000
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