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Cu4HS8

Alexandria ALEX

Alex-ID: agm097526477 · 空间群: Pm (#6)

基础信息

化学式
Cu4HS8
Alex-ID
agm097526477
元素数
3
位点数
13
空间群
Pm (#6)
晶系
monoclinic
体积
225.03
ų
晶胞参数 a
3.5927
Å
晶胞参数 b
9.2627
Å
晶胞参数 c
7.9279
Å
α 角
104.93
°
β 角
63.04
°
γ 角
89.88
°

组成

元素组成(原子分数)
组成信息
化学式
Cu4HS8
Cu
4.00 · 30.8%
H
1.00 · 7.7%
S
8.00 · 61.5%

能量与稳定性

凸包上方能量
0.0749
eV/atom
形成能
-0.4417
eV/atom
校正后总能量
-58.6410
eV
原始总能量
-53.3333
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
4.9847
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C8_2113_spg6

分解产物

CuS2 H2S5 CuS

计算时间

2025-06-21 21:43:13

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: agm097526477).

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 agm097526477
data_agm097526477
_cell_length_a     3.59269
_cell_length_b     9.26271
_cell_length_c     7.92795
_cell_angle_alpha  104.93044
_cell_angle_beta   63.03539
_cell_angle_gamma  89.88033
_cell_volume       225.03021
_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 0.86230 0.00263 0.13691 1.00000
  Cu2 Cu 0.96472 0.97543 0.53477 1.00000
  Cu3 Cu 0.08846 0.48547 0.91244 1.00000
  Cu4 Cu 0.07844 0.48198 0.42222 1.00000
  H1 H 0.65031 0.07587 0.84927 1.00000
  S1 S 0.50840 0.12489 0.49106 1.00000
  S2 S 0.46594 0.37858 0.03497 1.00000
  S3 S 0.60222 0.63822 0.39800 1.00000
  S4 S 0.60442 0.64520 0.89596 1.00000
  S5 S 0.44907 0.14493 0.05026 1.00000
  S6 S 0.46322 0.36571 0.53741 1.00000
  S7 S 0.37283 0.83977 0.12673 1.00000
  S8 S 0.38966 0.84133 0.61001 1.00000
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