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Cs2GeBr

Alexandria ALEX

Alex-ID: agm005498658 · 空间群: I-42d (#122)

基础信息

化学式
Cs2GeBr
Alex-ID
agm005498658
元素数
3
位点数
8
空间群
I-42d (#122)
晶系
tetragonal
体积
505.06
ų
晶胞参数 a
8.7241
Å
晶胞参数 b
8.7241
Å
晶胞参数 c
8.7241
Å
α 角
113.23
°
β 角
113.23
°
γ 角
102.19
°

组成

元素组成(原子分数)
组成信息
化学式
Cs2GeBr
Cs
4.00 · 50.0%
Ge
2.00 · 25.0%
Br
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.5473
eV/atom
形成能
-0.4615
eV/atom
校正后总能量
-19.6985
eV
原始总能量
-19.6985
eV

电子结构

间接带隙
0.7683
eV
直接带隙
0.8090
eV
费米能级态密度
-0.3599
总磁矩
6.0000
μB

其他信息

原型 ID

ABC2_33_spg122

分解产物

CsGe CsBr

计算时间

2023-03-18 23:05:38.171237

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: agm005498658).

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 agm005498658
data_agm005498658
_cell_length_a     8.72411
_cell_length_b     8.72411
_cell_length_c     8.72411
_cell_angle_alpha  113.23152
_cell_angle_beta   113.23152
_cell_angle_gamma  102.18712
_cell_volume       505.05547
_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 0.37500 0.89582 0.02082 1.00000
  Cs2 Cs 0.87500 0.35418 0.97918 1.00000
  Cs3 Cs 0.10418 0.12500 0.47918 1.00000
  Cs4 Cs 0.64582 0.62500 0.52082 1.00000
  Ge1 Ge 0.50000 0.50000 0.00000 1.00000
  Ge2 Ge 0.25000 0.75000 0.50000 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
  Br2 Br 0.75000 0.25000 0.50000 1.00000
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