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CuS2

Alexandria ALEX

Alex-ID: agm002236610 · 空间群: P2/c (#13)

基础信息

化学式
CuS2
Alex-ID
agm002236610
元素数
2
位点数
12
空间群
P2/c (#13)
晶系
monoclinic
体积
213.62
ų
晶胞参数 a
4.0438
Å
晶胞参数 b
7.6175
Å
晶胞参数 c
7.5262
Å
α 角
112.87
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
CuS2
S
8.00 · 66.7%
Cu
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0486
eV/atom
形成能
-0.4739
eV/atom
校正后总能量
-55.3457
eV
原始总能量
-50.0381
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0372
eV
费米能级态密度
1.0171
总磁矩
0.0000
μB

其他信息

原型 ID

AB2_53_spg13

分解产物

CuS2

计算时间

2018-07-24 01:00:24

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: agm002236610).

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 agm002236610
data_agm002236610
_cell_length_a     4.04376
_cell_length_b     7.61754
_cell_length_c     7.52618
_cell_angle_alpha  112.86501
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       213.61603
_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
  S1 S 0.63812 0.59201 0.62644 1.00000
  S2 S 0.09845 0.92576 0.88170 1.00000
  S3 S 0.90155 0.42576 0.38170 1.00000
  S4 S 0.63807 0.16161 0.62104 1.00000
  S5 S 0.36193 0.66161 0.12104 1.00000
  S6 S 0.36188 0.09201 0.12644 1.00000
  S7 S 0.90140 0.32785 0.86578 1.00000
  S8 S 0.09860 0.82785 0.36578 1.00000
  Cu1 Cu 0.46563 0.87685 0.62400 1.00000
  Cu2 Cu 0.99964 0.12661 0.37343 1.00000
  Cu3 Cu 0.00036 0.62661 0.87343 1.00000
  Cu4 Cu 0.53437 0.37685 0.12400 1.00000
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