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CuTeSe2

Alexandria ALEX

Alex-ID: agm005690738 · 空间群: P1 (#1)

基础信息

化学式
CuTeSe2
Alex-ID
agm005690738
元素数
3
位点数
8
空间群
P1 (#1)
晶系
triclinic
体积
206.52
ų
晶胞参数 a
3.8558
Å
晶胞参数 b
8.8770
Å
晶胞参数 c
7.8931
Å
α 角
53.45
°
β 角
75.57
°
γ 角
89.77
°

组成

元素组成(原子分数)
组成信息
化学式
CuTeSe2
Cu
2.00 · 25.0%
Te
2.00 · 25.0%
Se
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0819
eV/atom
形成能
0.0223
eV/atom
校正后总能量
-28.3872
eV
原始总能量
-28.3872
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0392
eV
费米能级态密度
3.9131
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_1907_spg12

分解产物

TeSe CuSe

计算时间

2023-07-12 01:59:13.633765

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: agm005690738).

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 agm005690738
data_agm005690738
_cell_length_a     3.85579
_cell_length_b     8.87700
_cell_length_c     7.89305
_cell_angle_alpha  53.44707
_cell_angle_beta   75.56909
_cell_angle_gamma  89.76878
_cell_volume       206.52449
_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 0.15769 0.04741 0.45163 1.00000
  Cu2 Cu 0.92775 0.15648 0.93070 1.00000
  Te1 Te 0.43993 0.58352 0.89340 1.00000
  Te2 Te 0.74483 0.68761 0.29448 1.00000
  Se1 Se 0.22544 0.36795 0.31743 1.00000
  Se2 Se 0.49997 0.35877 0.78525 1.00000
  Se3 Se 0.97171 0.93300 0.85219 1.00000
  Se4 Se 0.71176 0.96083 0.34771 1.00000
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