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Bi2(BrCl)3

Alexandria ALEX

Alex-ID: agm071346705 · 空间群: P4_332 (#212)

Alexandria Database API

基础信息

化学式
Bi2(BrCl)3
Alex-ID
agm071346705
元素数
3
位点数
32
空间群
P4_332 (#212)
晶系
cubic
体积
1,390.02
ų
晶胞参数 a
11.1602
Å
晶胞参数 b
11.1602
Å
晶胞参数 c
11.1602
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Bi2(BrCl)3
Bi
8.00 · 25.0%
Br
12.00 · 37.5%
Cl
12.00 · 37.5%

能量与稳定性

凸包上方能量
0.0698
eV/atom
形成能
-1.0214
eV/atom
校正后总能量
-98.8525
eV
原始总能量
-98.8525
eV

电子结构

间接带隙
3.1228
eV
直接带隙
3.1535
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C3_1855_spg212

分解产物

BiBr3 BiCl3

计算时间

2024-09-09 10:22:23.150814

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: agm071346705).

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 agm071346705
data_agm071346705
_cell_length_a     11.16024
_cell_length_b     11.16024
_cell_length_c     11.16024
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1390.01889
_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
  Bi1 Bi 0.02590 0.02590 0.02590 1.00000
  Bi2 Bi 0.47410 0.97410 0.52590 1.00000
  Bi3 Bi 0.97410 0.52590 0.47410 1.00000
  Bi4 Bi 0.52590 0.47410 0.97410 1.00000
  Bi5 Bi 0.27590 0.77590 0.72410 1.00000
  Bi6 Bi 0.22410 0.22410 0.22410 1.00000
  Bi7 Bi 0.77590 0.72410 0.27590 1.00000
  Bi8 Bi 0.72410 0.27590 0.77590 1.00000
  Br1 Br 0.62500 0.23722 0.01278 1.00000
  Br2 Br 0.87500 0.76278 0.51278 1.00000
  Br3 Br 0.37500 0.73722 0.48722 1.00000
  Br4 Br 0.12500 0.26278 0.98722 1.00000
  Br5 Br 0.01278 0.62500 0.23722 1.00000
  Br6 Br 0.51278 0.87500 0.76278 1.00000
  Br7 Br 0.48722 0.37500 0.73722 1.00000
  Br8 Br 0.98722 0.12500 0.26278 1.00000
  Br9 Br 0.23722 0.01278 0.62500 1.00000
  Br10 Br 0.76278 0.51278 0.87500 1.00000
  Br11 Br 0.73722 0.48722 0.37500 1.00000
  Br12 Br 0.26278 0.98722 0.12500 1.00000
  Cl1 Cl 0.62500 0.90812 0.34188 1.00000
  Cl2 Cl 0.87500 0.09188 0.84188 1.00000
  Cl3 Cl 0.37500 0.40812 0.15812 1.00000
  Cl4 Cl 0.12500 0.59188 0.65812 1.00000
  Cl5 Cl 0.34188 0.62500 0.90812 1.00000
  Cl6 Cl 0.84188 0.87500 0.09188 1.00000
  Cl7 Cl 0.15812 0.37500 0.40812 1.00000
  Cl8 Cl 0.65812 0.12500 0.59188 1.00000
  Cl9 Cl 0.90812 0.34188 0.62500 1.00000
  Cl10 Cl 0.09188 0.84188 0.87500 1.00000
  Cl11 Cl 0.40812 0.15812 0.37500 1.00000
  Cl12 Cl 0.59188 0.65812 0.12500 1.00000
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