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CuS3O

Alexandria ALEX

Alex-ID: agm005886321 · 空间群: C2/c (#15)

基础信息

化学式
CuS3O
Alex-ID
agm005886321
元素数
3
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
415.41
ų
晶胞参数 a
6.2051
Å
晶胞参数 b
12.7457
Å
晶胞参数 c
6.2051
Å
α 角
75.56
°
β 角
109.96
°
γ 角
75.56
°

组成

元素组成(原子分数)
组成信息
化学式
CuS3O
Cu
4.00 · 20.0%
S
12.00 · 60.0%
O
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.2165
eV/atom
形成能
-0.6864
eV/atom
校正后总能量
-99.7290
eV
原始总能量
-88.9583
eV

电子结构

间接带隙
1.2580
eV
直接带隙
1.3504
eV
费米能级态密度
-0.0042
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_8577_spg15

分解产物

CuS S8O SO2

计算时间

2023-07-05 10:08:37.664250

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: agm005886321).

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 agm005886321
data_agm005886321
_cell_length_a     6.20506
_cell_length_b     12.74567
_cell_length_c     6.20506
_cell_angle_alpha  75.55829
_cell_angle_beta   109.96451
_cell_angle_gamma  75.55831
_cell_volume       415.41147
_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 0.06161 0.75000 0.93839 1.00000
  Cu2 Cu 0.93839 0.25000 0.06161 1.00000
  Cu3 Cu 0.50309 0.75000 0.49691 1.00000
  Cu4 Cu 0.49691 0.25000 0.50309 1.00000
  S1 S 0.35736 0.34860 0.90598 1.00000
  S2 S 0.09402 0.15140 0.64264 1.00000
  S3 S 0.64264 0.65140 0.09402 1.00000
  S4 S 0.90598 0.84860 0.35736 1.00000
  S5 S 0.66165 0.01712 0.05093 1.00000
  S6 S 0.94907 0.48288 0.33835 1.00000
  S7 S 0.33835 0.98288 0.94907 1.00000
  S8 S 0.05093 0.51712 0.66165 1.00000
  S9 S 0.39697 0.64700 0.26813 1.00000
  S10 S 0.73187 0.85300 0.60303 1.00000
  S11 S 0.60303 0.35300 0.73187 1.00000
  S12 S 0.26813 0.14700 0.39697 1.00000
  O1 O 0.46135 0.36811 0.14205 1.00000
  O2 O 0.85795 0.13189 0.53865 1.00000
  O3 O 0.53865 0.63189 0.85795 1.00000
  O4 O 0.14205 0.86811 0.46135 1.00000
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