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Cs2CoCuS4

Alexandria ALEX

Alex-ID: agm004769736 · 空间群: Fddd (#70)

基础信息

化学式
Cs2CoCuS4
Alex-ID
agm004769736
元素数
4
位点数
16
空间群
Fddd (#70)
晶系
orthorhombic
体积
473.39
ų
晶胞参数 a
5.6842
Å
晶胞参数 b
7.3969
Å
晶胞参数 c
12.5220
Å
α 角
85.00
°
β 角
76.88
°
γ 角
67.40
°

组成

元素组成(原子分数)
组成信息
化学式
Cs2CoCuS4
Cs
4.00 · 25.0%
Co
2.00 · 12.5%
Cu
2.00 · 12.5%
S
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0681
eV/atom
形成能
-0.9402
eV/atom
校正后总能量
-74.0555
eV
原始总能量
-68.7478
eV

电子结构

间接带隙
0.2205
eV
直接带隙
0.2205
eV
费米能级态密度
1.2205
总磁矩
-0.0002
μB

其他信息

原型 ID

ABC2D4_370_spg70

分解产物

Co9Cu3S16 Cs2S3 CsCuS Co9S8

计算时间

2023-01-30 13:02:35.587741

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: agm004769736).

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 agm004769736
data_agm004769736
_cell_length_a     5.68417
_cell_length_b     7.39695
_cell_length_c     12.52202
_cell_angle_alpha  84.99710
_cell_angle_beta   76.88143
_cell_angle_gamma  67.40443
_cell_volume       473.39494
_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
  Cs1 Cs 0.17777 0.00000 0.64446 1.00000
  Cs2 Cs 0.82223 1.00000 0.35554 1.00000
  Cs3 Cs 0.57223 0.50000 0.85554 1.00000
  Cs4 Cs 0.92777 0.50000 0.14446 1.00000
  Co1 Co 0.25000 0.50000 0.50000 1.00000
  Co2 Co 0.50000 0.00000 0.00000 1.00000
  Cu1 Cu 0.75000 0.50000 0.50000 1.00000
  Cu2 Cu 0.00000 0.00000 0.00000 1.00000
  S1 S 0.30874 0.82840 0.09709 1.00000
  S2 S 0.23423 0.17160 0.90291 1.00000
  S3 S 0.86286 0.82840 0.90291 1.00000
  S4 S 0.59417 0.17160 0.09709 1.00000
  S5 S 0.44126 0.67160 0.40291 1.00000
  S6 S 0.51577 0.32840 0.59709 1.00000
  S7 S 0.88714 0.67160 0.59709 1.00000
  S8 S 0.15583 0.32840 0.40291 1.00000
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