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Cu2S9Cl

Alexandria ALEX

Alex-ID: agm101736992 · 空间群: P1 (#1)

基础信息

化学式
Cu2S9Cl
Alex-ID
agm101736992
元素数
3
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
364.00
ų
晶胞参数 a
4.5895
Å
晶胞参数 b
9.0068
Å
晶胞参数 c
10.4998
Å
α 角
118.35
°
β 角
81.24
°
γ 角
107.64
°

组成

元素组成(原子分数)
组成信息
化学式
Cu2S9Cl
Cu
2.00 · 16.7%
S
9.00 · 75.0%
Cl
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0709
eV/atom
形成能
-0.5040
eV/atom
校正后总能量
-52.7689
eV
原始总能量
-46.7978
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
2.0863
总磁矩
0.0001
μB

其他信息

原型 ID

AB2C9_922_spg1

分解产物

Cu2S13 CuS2Cl S8Cl

计算时间

2025-05-24 01:05:15

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: agm101736992).

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 agm101736992
data_agm101736992
_cell_length_a     4.58953
_cell_length_b     9.00685
_cell_length_c     10.49983
_cell_angle_alpha  118.34687
_cell_angle_beta   81.24415
_cell_angle_gamma  107.64465
_cell_volume       363.99956
_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 0.05750 0.17111 0.81631 1.00000
  Cu2 Cu 0.23996 0.72730 0.46184 1.00000
  S1 S 0.50440 0.30689 0.74512 1.00000
  S2 S 0.06278 0.37905 0.05099 1.00000
  S3 S 0.06957 0.44623 0.42887 1.00000
  S4 S 0.42612 0.48244 0.70031 1.00000
  S5 S 0.43517 0.77766 0.26463 1.00000
  S6 S 0.71651 0.75558 0.52831 1.00000
  S7 S 0.46070 0.56614 0.08595 1.00000
  S8 S 0.04742 0.98154 0.57488 1.00000
  S9 S 0.38008 0.36014 0.46754 1.00000
  Cl1 Cl 0.59979 0.04591 0.87526 1.00000
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