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CdCu2GeSeS3

Alexandria ALEX

Alex-ID: agm010885675 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式
CdCu2GeSeS3
Alex-ID
agm010885675
元素数
5
位点数
8
空间群
Cm (#8)
晶系
monoclinic
体积
169.52
ų
晶胞参数 a
5.6125
Å
晶胞参数 b
5.6125
Å
晶胞参数 c
6.6559
Å
α 角
65.40
°
β 角
65.40
°
γ 角
89.94
°

组成

元素组成（原子分数）
组成信息
化学式
CdCu2GeSeS3
Cd
1.00 · 12.5%
Cu
2.00 · 25.0%
Ge
1.00 · 12.5%
Se
1.00 · 12.5%
S
3.00 · 37.5%

能量与稳定性

凸包上方能量
0.0161
eV/atom
形成能
-0.6225
eV/atom
校正后总能量
-34.7139
eV
原始总能量
-32.7235
eV

电子结构

间接带隙
0.1734
eV
直接带隙
0.1734
eV
费米能级态密度
0.2002
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD2E3_22_spg8

分解产物

Cu5Ge2S7 GeSe CdCu2GeS4 CdSe

计算时间

2024-04-10 20:23:46.490940

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: agm010885675).

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 agm010885675
data_agm010885675
_cell_length_a     5.61255
_cell_length_b     5.61255
_cell_length_c     6.65595
_cell_angle_alpha  65.39841
_cell_angle_beta   65.39841
_cell_angle_gamma  89.94427
_cell_volume       169.52115
_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 0.00151 0.00151 0.98989 1.00000
  Cu1 Cu 0.72628 0.25643 0.51143 1.00000
  Cu2 Cu 0.25643 0.72628 0.51143 1.00000
  Ge1 Ge 0.50877 0.50877 0.99381 1.00000
  Se1 Se 0.13356 0.13356 0.27567 1.00000
  S1 S 0.60106 0.60106 0.26110 1.00000
  S2 S 0.86278 0.40960 0.72834 1.00000
  S3 S 0.40960 0.86278 0.72834 1.00000
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