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CdCu2GeTeS3

Alexandria ALEX

Alex-ID: agm010884124 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式
CdCu2GeTeS3
Alex-ID
agm010884124
元素数
5
位点数
8
空间群
P1 (#1)
晶系
triclinic
体积
198.42
ų
晶胞参数 a
7.0545
Å
晶胞参数 b
6.3133
Å
晶胞参数 c
6.2293
Å
α 角
116.54
°
β 角
120.94
°
γ 角
92.77
°

组成

元素组成（原子分数）
组成信息
化学式
CdCu2GeTeS3
Cd
1.00 · 12.5%
Cu
2.00 · 25.0%
Ge
1.00 · 12.5%
Te
1.00 · 12.5%
S
3.00 · 37.5%

能量与稳定性

凸包上方能量
0.2807
eV/atom
形成能
-0.3171
eV/atom
校正后总能量
-31.9215
eV
原始总能量
-29.9311
eV

电子结构

间接带隙
0.7615
eV
直接带隙
0.9089
eV
费米能级态密度
-0.0777
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD2E3_58_spg1

分解产物

CdCu2GeS4 Cu5Ge2S7 GeTe CdTe

计算时间

2024-06-27 22:50:13.719409

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: agm010884124).

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 agm010884124
data_agm010884124
_cell_length_a     7.05454
_cell_length_b     6.31329
_cell_length_c     6.22932
_cell_angle_alpha  116.53646
_cell_angle_beta   120.94321
_cell_angle_gamma  92.76941
_cell_volume       198.41642
_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 0.15907 0.74521 0.46920 1.00000
  Cu1 Cu 0.55816 0.66148 0.53194 1.00000
  Cu2 Cu 0.65906 0.27479 0.51717 1.00000
  Ge1 Ge 0.09520 0.07636 0.26396 1.00000
  Te1 Te 0.77699 0.30206 0.20517 1.00000
  S1 S 0.72819 0.92125 0.49194 1.00000
  S2 S 0.43740 0.44586 0.65434 1.00000
  S3 S 0.08594 0.07300 0.86628 1.00000
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