CuS2(ClO3)2

Alexandria ALEX

Alex-ID: agm030237171 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

CuS2(ClO3)2

Alex-ID

agm030237171

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

213.58

Å³

晶胞参数 a

5.1192

晶胞参数 b

4.8269

晶胞参数 c

9.7378

α 角

89.82

β 角

93.58

γ 角

117.16

组成

元素组成（原子分数）

组成信息

化学式

CuS2(ClO3)2

1.00 · 9.1%

2.00 · 18.2%

6.00 · 54.5%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.5232

eV/atom

校正后总能量

-61.4267

原始总能量

-55.8860

电子结构

间接带隙

0.4513

直接带隙

0.4513

费米能级态密度

-0.1948

总磁矩

1.0251

μB

其他信息

原型 ID

AB2C2D6_459_spg12

分解产物

CuS2(ClO3)2

计算时间

2024-12-11 18:35:54

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: agm030237171).

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

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样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm030237171
data_agm030237171
_cell_length_a     5.11915
_cell_length_b     4.82694
_cell_length_c     9.73785
_cell_angle_alpha  89.82006
_cell_angle_beta   93.58011
_cell_angle_gamma  117.16286
_cell_volume       213.57812
_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 0.00000 0.00000 0.00000 1.00000
  S1 S 0.31632 0.64953 0.16776 1.00000
  S2 S 0.68368 0.35047 0.83224 1.00000
  Cl1 Cl 0.29438 0.65737 0.37654 1.00000
  Cl2 Cl 0.70562 0.34263 0.62346 1.00000
  O1 O 0.28292 0.92541 0.12343 1.00000
  O2 O 0.05759 0.35509 0.12241 1.00000
  O3 O 0.60038 0.67049 0.14449 1.00000
  O4 O 0.71708 0.07459 0.87657 1.00000
  O5 O 0.94241 0.64491 0.87759 1.00000
  O6 O 0.39962 0.32951 0.85551 1.00000

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