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Cu2WCl6

Alexandria ALEX

Alex-ID: agm003500212 · 空间群: C2/c (#15)

基础信息

化学式
Cu2WCl6
Alex-ID
agm003500212
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
422.60
ų
晶胞参数 a
5.5743
Å
晶胞参数 b
9.2959
Å
晶胞参数 c
9.2959
Å
α 角
77.34
°
β 角
70.02
°
γ 角
70.02
°

组成

元素组成(原子分数)
组成信息
化学式
Cu2WCl6
Cu
4.00 · 22.2%
W
2.00 · 11.1%
Cl
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.0967
eV/atom
形成能
-0.9618
eV/atom
校正后总能量
-74.9050
eV
原始总能量
-74.9050
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0520
eV
费米能级态密度
8.9098
总磁矩
-0.3218
μB

其他信息

原型 ID

AB2C6_1015_spg15

分解产物

WCl6 Cu

计算时间

2022-04-21 15:38:27.831200

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: agm003500212).

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 agm003500212
data_agm003500212
_cell_length_a     5.57427
_cell_length_b     9.29593
_cell_length_c     9.29593
_cell_angle_alpha  77.33923
_cell_angle_beta   70.02370
_cell_angle_gamma  70.02370
_cell_volume       422.60464
_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 0.32940 0.46982 0.67317 1.00000
  Cu2 Cu 0.17060 0.32683 0.53018 1.00000
  Cu3 Cu 0.67060 0.53018 0.32683 1.00000
  Cu4 Cu 0.82940 0.67317 0.46982 1.00000
  W1 W 0.25000 0.05809 0.94191 1.00000
  W2 W 0.75000 0.94191 0.05809 1.00000
  Cl1 Cl 0.35828 0.69788 0.52494 1.00000
  Cl2 Cl 0.14172 0.47506 0.30212 1.00000
  Cl3 Cl 0.64172 0.30212 0.47506 1.00000
  Cl4 Cl 0.85828 0.52494 0.69788 1.00000
  Cl5 Cl 0.80552 0.89759 0.31101 1.00000
  Cl6 Cl 0.69448 0.68899 0.10241 1.00000
  Cl7 Cl 0.19448 0.10241 0.68899 1.00000
  Cl8 Cl 0.30552 0.31101 0.89759 1.00000
  Cl9 Cl 0.21760 0.80228 0.96452 1.00000
  Cl10 Cl 0.28240 0.03548 0.19772 1.00000
  Cl11 Cl 0.78240 0.19772 0.03548 1.00000
  Cl12 Cl 0.71760 0.96452 0.80228 1.00000
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