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CdCu2GeTe3Se

Alexandria ALEX

Alex-ID: agm010867017 · 空间群: P1 (#1)

基础信息

化学式
CdCu2GeTe3Se
Alex-ID
agm010867017
元素数
5
位点数
8
空间群
P1 (#1)
晶系
triclinic
体积
225.26
ų
晶胞参数 a
6.0697
Å
晶胞参数 b
6.0918
Å
晶胞参数 c
7.4274
Å
α 角
113.95
°
β 角
113.64
°
γ 角
90.28
°

组成

元素组成(原子分数)
组成信息
化学式
CdCu2GeTe3Se
Cd
1.00 · 12.5%
Cu
2.00 · 25.0%
Ge
1.00 · 12.5%
Te
3.00 · 37.5%
Se
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.0349
eV/atom
形成能
-0.1875
eV/atom
校正后总能量
-28.2761
eV
原始总能量
-28.2761
eV

电子结构

间接带隙
0.0724
eV
直接带隙
0.0724
eV
费米能级态密度
0.7068
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD2E3_52_spg1

分解产物

Cu3GeTe4 CdSe GeTe

计算时间

2024-04-21 16:05:18.597017

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: agm010867017).

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

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样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm010867017
data_agm010867017
_cell_length_a     6.06972
_cell_length_b     6.09184
_cell_length_c     7.42737
_cell_angle_alpha  113.95207
_cell_angle_beta   113.64155
_cell_angle_gamma  90.28298
_cell_volume       225.25594
_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 0.26631 0.74124 0.50821 1.00000
  Cu1 Cu 0.98504 0.98336 0.98865 1.00000
  Cu2 Cu 0.74117 0.26807 0.51193 1.00000
  Ge1 Ge 0.50936 0.50646 0.99412 1.00000
  Te1 Te 0.10733 0.14414 0.75383 1.00000
  Te2 Te 0.38204 0.89495 0.23968 1.00000
  Te3 Te 0.85782 0.34550 0.24136 1.00000
  Se1 Se 0.65095 0.61628 0.76221 1.00000
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