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CsBrF3

Alexandria ALEX

Alex-ID: agm005758157 · 空间群: P2_1/m (#11)

基础信息

化学式
CsBrF3
Alex-ID
agm005758157
元素数
3
位点数
10
空间群
P2_1/m (#11)
晶系
monoclinic
体积
235.35
ų
晶胞参数 a
6.8019
Å
晶胞参数 b
5.0526
Å
晶胞参数 c
8.0719
Å
α 角
90.00
°
β 角
121.96
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
CsBrF3
Cs
2.00 · 20.0%
Br
2.00 · 20.0%
F
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.4217
eV/atom
形成能
-1.5850
eV/atom
校正后总能量
-29.4316
eV
原始总能量
-29.4316
eV

电子结构

间接带隙
0.2892
eV
直接带隙
0.3341
eV
费米能级态密度
1.7126
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_2189_spg11

分解产物

CsBrF2 CsBrF4

计算时间

2023-07-03 20:26:38.968458

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: agm005758157).

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 agm005758157
data_agm005758157
_cell_length_a     6.80191
_cell_length_b     5.05259
_cell_length_c     8.07194
_cell_angle_alpha  89.99971
_cell_angle_beta   121.96422
_cell_angle_gamma  90.00050
_cell_volume       235.34902
_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 0.15662 0.25000 0.77595 1.00000
  Cs2 Cs 0.84339 0.75000 0.22405 1.00000
  Br1 Br 0.42836 0.25000 0.41369 1.00000
  Br2 Br 0.57164 0.75000 0.58631 1.00000
  F1 F 0.31204 0.00879 0.19828 1.00000
  F2 F 0.68795 0.50880 0.80173 1.00000
  F3 F 0.22192 0.75001 0.64633 1.00000
  F4 F 0.77809 0.24999 0.35367 1.00000
  F5 F 0.68796 0.99122 0.80171 1.00000
  F6 F 0.31205 0.49120 0.19827 1.00000
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