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CdIn2(BrCl)2

Alexandria ALEX

Alex-ID: agm024975166 · 空间群: C2/m (#12)

基础信息

化学式
CdIn2(BrCl)2
Alex-ID
agm024975166
元素数
4
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
235.88
ų
晶胞参数 a
5.3263
Å
晶胞参数 b
5.3236
Å
晶胞参数 c
8.9998
Å
α 角
105.97
°
β 角
105.78
°
γ 角
87.98
°

组成

元素组成(原子分数)
组成信息
化学式
CdIn2(BrCl)2
Cd
1.00 · 14.3%
In
2.00 · 28.6%
Br
2.00 · 28.6%
Cl
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.0303
eV/atom
形成能
-0.9733
eV/atom
校正后总能量
-19.1295
eV
原始总能量
-19.1295
eV

电子结构

间接带隙
1.9704
eV
直接带隙
2.2293
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D2_1_spg139

分解产物

InBr CdInCl3 CdBr2

计算时间

2025-04-17 23:18:47

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: agm024975166).

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 agm024975166
data_agm024975166
_cell_length_a     5.32626
_cell_length_b     5.32363
_cell_length_c     8.99981
_cell_angle_alpha  105.96798
_cell_angle_beta   105.77856
_cell_angle_gamma  87.98273
_cell_volume       235.88222
_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
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  In1 In 0.30580 0.31068 0.72648 1.00000
  In2 In 0.69420 0.68932 0.27352 1.00000
  Br1 Br 0.12776 0.13265 0.33021 1.00000
  Br2 Br 0.87224 0.86735 0.66979 1.00000
  Cl1 Cl 0.00000 0.50000 0.00000 1.00000
  Cl2 Cl 0.50000 0.00000 0.00000 1.00000
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