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Cs2GeRhSe4

Alexandria ALEX

Alex-ID: agm004767271 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式
Cs2GeRhSe4
Alex-ID
agm004767271
元素数
4
位点数
16
空间群
Fddd (#70)
晶系
orthorhombic
体积
565.21
ų
晶胞参数 a
7.0587
Å
晶胞参数 b
7.3833
Å
晶胞参数 c
12.8417
Å
α 角
82.45
°
β 角
74.05
°
γ 角
61.44
°

组成

元素组成（原子分数）
组成信息
化学式
Cs2GeRhSe4
Cs
4.00 · 25.0%
Ge
2.00 · 12.5%
Rh
2.00 · 12.5%
Se
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.1540
eV/atom
形成能
-0.6382
eV/atom
校正后总能量
-65.5000
eV
原始总能量
-65.5000
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0047
eV
费米能级态密度
8.0211
总磁矩
0.0133
μB

其他信息

原型 ID

ABC2D4_489_spg70

分解产物

Cs(RhSe2)4 Ge2Rh3 Cs4GeSe4 Cs2GeSe3

计算时间

2022-07-14 08:49:15.073533

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: agm004767271).

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 agm004767271
data_agm004767271
_cell_length_a     7.05874
_cell_length_b     7.38328
_cell_length_c     12.84167
_cell_angle_alpha  82.45076
_cell_angle_beta   74.04768
_cell_angle_gamma  61.44371
_cell_volume       565.21040
_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 0.18157 1.00000 0.63687 1.00000
  Cs2 Cs 0.81843 0.00000 0.36313 1.00000
  Cs3 Cs 0.56843 0.50000 0.86313 1.00000
  Cs4 Cs 0.93157 0.50000 0.13687 1.00000
  Ge1 Ge 0.25000 0.50000 0.50000 1.00000
  Ge2 Ge 0.50000 0.00000 0.00000 1.00000
  Rh1 Rh 0.75000 0.50000 0.50000 1.00000
  Rh2 Rh 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.27354 0.84610 0.10978 1.00000
  Se2 Se 0.22942 0.15390 0.89022 1.00000
  Se3 Se 0.88036 0.84610 0.89022 1.00000
  Se4 Se 0.61668 0.15390 0.10978 1.00000
  Se5 Se 0.47646 0.65390 0.39022 1.00000
  Se6 Se 0.52058 0.34610 0.60978 1.00000
  Se7 Se 0.86964 0.65390 0.60978 1.00000
  Se8 Se 0.13332 0.34610 0.39022 1.00000
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