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Cu(NiSe2)2

Alexandria ALEX

Alex-ID: agm039925035 · 空间群: Fd-3m (#227)

Alexandria Database API

基础信息

化学式
Cu(NiSe2)2
Alex-ID
agm039925035
元素数
3
位点数
14
空间群
Fd-3m (#227)
晶系
cubic
体积
260.69
ų
晶胞参数 a
7.1705
Å
晶胞参数 b
7.1705
Å
晶胞参数 c
7.1705
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
Cu(NiSe2)2
Cu
2.00 · 14.3%
Ni
4.00 · 28.6%
Se
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.2483
eV/atom
校正后总能量
-62.8571
eV
原始总能量
-62.8571
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
10.4862
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4_3763_spg46

分解产物

Cu(NiSe2)2

计算时间

2024-11-15 10:19:00.048829

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: agm039925035).

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 agm039925035
data_agm039925035
_cell_length_a     7.17048
_cell_length_b     7.17048
_cell_length_c     7.17048
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       260.69355
_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 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.25000 0.25000 0.25000 1.00000
  Ni1 Ni 0.62500 0.62500 0.12500 1.00000
  Ni2 Ni 0.62500 0.12500 0.62500 1.00000
  Ni3 Ni 0.12500 0.62500 0.62500 1.00000
  Ni4 Ni 0.62500 0.62500 0.62500 1.00000
  Se1 Se 0.86319 0.86319 0.86319 1.00000
  Se2 Se 0.86319 0.86319 0.41044 1.00000
  Se3 Se 0.86319 0.41044 0.86319 1.00000
  Se4 Se 0.41044 0.86319 0.86319 1.00000
  Se5 Se 0.38681 0.38681 0.38681 1.00000
  Se6 Se 0.38681 0.38681 0.83956 1.00000
  Se7 Se 0.38681 0.83956 0.38681 1.00000
  Se8 Se 0.83956 0.38681 0.38681 1.00000
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