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Cu2Se

Alexandria ALEX

Alex-ID: agm005281133 · 空间群: Cm (#8)

基础信息

化学式
Cu2Se
Alex-ID
agm005281133
元素数
2
位点数
12
空间群
Cm (#8)
晶系
monoclinic
体积
208.11
ų
晶胞参数 a
4.2478
Å
晶胞参数 b
4.2478
Å
晶胞参数 c
13.6836
Å
α 角
78.20
°
β 角
78.20
°
γ 角
60.16
°

组成

元素组成(原子分数)
组成信息
化学式
Cu2Se
Cu
8.00 · 66.7%
Se
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.1229
eV/atom
形成能
0.0404
eV/atom
校正后总能量
-46.7571
eV
原始总能量
-46.7571
eV

电子结构

间接带隙
0.0016
eV
直接带隙
0.0016
eV
费米能级态密度
0.7381
总磁矩
0.0000
μB

其他信息

原型 ID

AB2_3302_spg8

分解产物

Cu3Se2 Cu

计算时间

2023-04-21 14:32:50.017342

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: agm005281133).

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 agm005281133
data_agm005281133
_cell_length_a     4.24778
_cell_length_b     4.24778
_cell_length_c     13.68360
_cell_angle_alpha  78.20157
_cell_angle_beta   78.20157
_cell_angle_gamma  60.16286
_cell_volume       208.10855
_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
  Cu1 Cu 0.62273 0.62273 0.95957 1.00000
  Cu2 Cu 0.46405 0.46405 0.68353 1.00000
  Cu3 Cu 0.19430 0.19430 0.42959 1.00000
  Cu4 Cu 0.19421 0.19421 0.84009 1.00000
  Cu5 Cu 0.98272 0.98272 0.17087 1.00000
  Cu6 Cu 0.92519 0.92519 0.58499 1.00000
  Cu7 Cu 0.65623 0.65623 0.13950 1.00000
  Cu8 Cu 0.68063 0.68063 0.32887 1.00000
  Se1 Se 0.94377 0.94377 0.99789 1.00000
  Se2 Se 0.73155 0.73155 0.75346 1.00000
  Se3 Se 0.46900 0.46900 0.49615 1.00000
  Se4 Se 0.26049 0.26049 0.24047 1.00000
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