导航

HEAS Data Platform · 材料科学计算数据库

CsBrCl2

Alexandria ALEX

Alex-ID: agm093043872 · 空间群: P2_1/m (#11)

基础信息

化学式
CsBrCl2
Alex-ID
agm093043872
元素数
3
位点数
8
空间群
P2_1/m (#11)
晶系
monoclinic
体积
363.95
ų
晶胞参数 a
6.4088
Å
晶胞参数 b
5.5613
Å
晶胞参数 c
10.2793
Å
α 角
90.00
°
β 角
96.59
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
CsBrCl2
Cs
2.00 · 25.0%
Br
2.00 · 25.0%
Cl
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0006
eV/atom
形成能
-1.3688
eV/atom
校正后总能量
-21.0246
eV
原始总能量
-21.0246
eV

电子结构

间接带隙
2.4818
eV
直接带隙
2.4818
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_54_spg129

分解产物

CsBrCl2

计算时间

2025-06-30 22:27:57

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: agm093043872).

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 agm093043872
data_agm093043872
_cell_length_a     6.40880
_cell_length_b     5.56133
_cell_length_c     10.27930
_cell_angle_alpha  90.00000
_cell_angle_beta   96.59400
_cell_angle_gamma  90.00000
_cell_volume       363.94524
_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 0.43433 0.75000 0.74771 1.00000
  Cs2 Cs 0.56567 0.25000 0.25229 1.00000
  Br1 Br 0.02225 0.75000 0.23346 1.00000
  Br2 Br 0.97775 0.25000 0.76654 1.00000
  Cl1 Cl 0.28386 0.25000 0.92769 1.00000
  Cl2 Cl 0.71614 0.75000 0.07231 1.00000
  Cl3 Cl 0.32840 0.75000 0.39609 1.00000
  Cl4 Cl 0.67160 0.25000 0.60391 1.00000
获取直接链接