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Cu2SeI2

Alexandria ALEX

Alex-ID: agm005406815 · 空间群: C2 (#5)

基础信息

化学式
Cu2SeI2
Alex-ID
agm005406815
元素数
3
位点数
5
空间群
C2 (#5)
晶系
monoclinic
体积
135.31
ų
晶胞参数 a
3.8625
Å
晶胞参数 b
3.8635
Å
晶胞参数 c
9.9126
Å
α 角
86.54
°
β 角
86.12
°
γ 角
66.56
°

组成

元素组成(原子分数)
组成信息
化学式
Cu2SeI2
Cu
2.00 · 40.0%
Se
1.00 · 20.0%
I
2.00 · 40.0%

能量与稳定性

凸包上方能量
0.1010
eV/atom
形成能
-0.0333
eV/atom
校正后总能量
-15.0771
eV
原始总能量
-15.0771
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.2490
eV
费米能级态密度
2.0950
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2_515_spg166

分解产物

CuSe2I CuSe Cu3I4

计算时间

2023-03-01 17:30:20.183790

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: agm005406815).

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 agm005406815
data_agm005406815
_cell_length_a     3.86252
_cell_length_b     3.86350
_cell_length_c     9.91261
_cell_angle_alpha  86.54490
_cell_angle_beta   86.11660
_cell_angle_gamma  66.55730
_cell_volume       135.31308
_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 0.74507 0.73187 0.53170 1.00000
  Cu2 Cu 0.10238 0.10055 0.83721 1.00000
  Se1 Se 0.25897 0.58083 0.68442 1.00000
  I1 I 0.17147 0.02492 0.37897 1.00000
  I2 I 0.80106 0.67946 0.98940 1.00000
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