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CuSI4

Alexandria ALEX

Alex-ID: agm005406812 · 空间群: Cm (#8)

基础信息

化学式
CuSI4
Alex-ID
agm005406812
元素数
3
位点数
12
空间群
Cm (#8)
晶系
monoclinic
体积
449.24
ų
晶胞参数 a
4.4735
Å
晶胞参数 b
3.9216
Å
晶胞参数 c
25.7188
Å
α 角
90.00
°
β 角
95.32
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
CuSI4
Cu
2.00 · 16.7%
S
2.00 · 16.7%
I
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1018
eV/atom
形成能
-0.0690
eV/atom
校正后总能量
-29.8034
eV
原始总能量
-28.4764
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0133
eV
费米能级态密度
8.5833
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_2220_spg8

分解产物

CuS2I I Cu3I4

计算时间

2023-03-03 19:44:24.907213

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: agm005406812).

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 agm005406812
data_agm005406812
_cell_length_a     4.47350
_cell_length_b     3.92155
_cell_length_c     25.71883
_cell_angle_alpha  90.00000
_cell_angle_beta   95.32244
_cell_angle_gamma  90.00000
_cell_volume       449.24174
_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 0.59256 0.00000 0.75207 1.00000
  Cu2 Cu 0.59256 0.50000 0.25207 1.00000
  S1 S 0.56062 0.00000 0.29415 1.00000
  S2 S 0.56062 0.50000 0.79415 1.00000
  I1 I 0.90392 0.00000 0.37376 1.00000
  I2 I 0.90392 0.50000 0.87376 1.00000
  I3 I 0.05730 0.00000 0.69408 1.00000
  I4 I 0.05730 0.50000 0.19408 1.00000
  I5 I 0.41894 0.00000 0.47698 1.00000
  I6 I 0.41894 0.50000 0.97698 1.00000
  I7 I 0.21498 0.00000 0.57810 1.00000
  I8 I 0.21498 0.50000 0.07810 1.00000
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