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Cu2S7Cl2

Alexandria ALEX

Alex-ID: agm005570098 · 空间群: P1 (#1)

基础信息

化学式
Cu2S7Cl2
Alex-ID
agm005570098
元素数
3
位点数
11
空间群
P1 (#1)
晶系
triclinic
体积
282.94
ų
晶胞参数 a
3.6112
Å
晶胞参数 b
12.5300
Å
晶胞参数 c
16.0002
Å
α 角
78.77
°
β 角
36.58
°
γ 角
53.77
°

组成

元素组成(原子分数)
组成信息
化学式
Cu2S7Cl2
Cu
2.00 · 18.2%
S
7.00 · 63.6%
Cl
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.1979
eV/atom
形成能
-0.4677
eV/atom
校正后总能量
-44.8644
eV
原始总能量
-40.2201
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1307
eV
费米能级态密度
3.9319
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C7_1026_spg1

分解产物

Cu2S13 CuS2Cl S8Cl

计算时间

2023-06-05 11:25:08.541500

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: agm005570098).

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 agm005570098
data_agm005570098
_cell_length_a     3.61120
_cell_length_b     12.53005
_cell_length_c     16.00018
_cell_angle_alpha  78.77194
_cell_angle_beta   36.58265
_cell_angle_gamma  53.76581
_cell_volume       282.94343
_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 0.37761 0.81438 0.21264 1.00000
  Cu2 Cu 0.56655 0.21979 0.77226 1.00000
  S1 S 0.67516 0.57366 0.95286 1.00000
  S2 S 0.17032 0.86323 0.38795 1.00000
  S3 S 0.08748 0.37611 0.95557 1.00000
  S4 S 0.93235 0.10760 0.59434 1.00000
  S5 S 0.96205 0.91351 0.09461 1.00000
  S6 S 0.17993 0.56488 0.40258 1.00000
  S7 S 0.56457 0.51236 0.48462 1.00000
  Cl1 Cl 0.92405 0.16559 0.26357 1.00000
  Cl2 Cl 0.55992 0.88888 0.87899 1.00000
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