导航

HEAS Data Platform · 材料科学计算数据库

Cs2AsBrCl5

Alexandria ALEX

Alex-ID: agm005167765 · 空间群: I4mm (#107)

基础信息

化学式
Cs2AsBrCl5
Alex-ID
agm005167765
元素数
4
位点数
9
空间群
I4mm (#107)
晶系
tetragonal
体积
304.63
ų
晶胞参数 a
7.5153
Å
晶胞参数 b
7.5153
Å
晶胞参数 c
7.5153
Å
α 角
91.79
°
β 角
118.97
°
γ 角
118.97
°

组成

元素组成(原子分数)
组成信息
化学式
Cs2AsBrCl5
Cs
2.00 · 22.2%
As
1.00 · 11.1%
Br
1.00 · 11.1%
Cl
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.0449
eV/atom
形成能
-1.5418
eV/atom
校正后总能量
-28.1807
eV
原始总能量
-28.1807
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
4.7259
总磁矩
0.0006
μB

其他信息

原型 ID

ABC2D5_207_spg107

分解产物

Cs3As2Cl9 CsBr2Cl

计算时间

2023-01-21 10:13:44.847922

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: agm005167765).

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 agm005167765
data_agm005167765
_cell_length_a     7.51528
_cell_length_b     7.51528
_cell_length_c     7.51528
_cell_angle_alpha  91.78771
_cell_angle_beta   118.97329
_cell_angle_gamma  118.97329
_cell_volume       304.63478
_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 0.50000 0.25221 0.75221 1.00000
  Cs2 Cs 0.50000 0.75221 0.25221 1.00000
  As1 As 1.00000 0.00197 0.00197 1.00000
  Br1 Br 0.00000 0.75325 0.75325 1.00000
  Cl1 Cl 0.44792 0.22664 0.22664 1.00000
  Cl2 Cl 0.55208 0.77872 0.77872 1.00000
  Cl3 Cl 0.00000 0.77872 0.22664 1.00000
  Cl4 Cl 0.00000 0.22664 0.77872 1.00000
  Cl5 Cl 0.00000 0.22967 0.22967 1.00000
获取直接链接