CuW3Cl7
Alexandria ALEXAlex-ID: agm005285473 · 空间群: Pn-3 (#201)
基础信息
化学式
CuW3Cl7
Alex-ID
agm005285473
元素数
3
位点数
88
空间群
Pn-3 (#201)
晶系
cubic
体积
2,288.42
ų
晶胞参数 a
13.1779
Å
晶胞参数 b
13.1779
Å
晶胞参数 c
13.1779
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
组成
元素组成（原子分数）
组成信息
化学式
CuW3Cl7
Cu
8.00 · 9.1%
W
24.00 · 27.3%
Cl
56.00 · 63.6%
能量与稳定性
凸包上方能量
0.0078
eV/atom
形成能
-1.0562
eV/atom
校正后总能量
-507.3134
eV
原始总能量
-507.3134
eV
电子结构
间接带隙
2.3365
eV
直接带隙
2.3365
eV
费米能级态密度
0.0000
总磁矩
0.4827
μB
其他信息
原型 ID
AB3C7_40_spg201
分解产物
WCl4 WCl2 Cu
计算时间
2023-04-28 14:46:21.701660
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: agm005285473).
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
|
拖拽旋转 · 滚轮缩放 · 右键平移
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005285473
data_agm005285473
_cell_length_a 13.17788
_cell_length_b 13.17788
_cell_length_c 13.17788
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2288.42296
_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 0.18813 0.18813 0.18813 1.00000
Cu2 Cu 0.81187 0.81187 0.18813 1.00000
Cu3 Cu 0.18813 0.81187 0.81187 1.00000
Cu4 Cu 0.81187 0.18813 0.81187 1.00000
Cu5 Cu 0.31187 0.31187 0.31187 1.00000
Cu6 Cu 0.68813 0.68813 0.31187 1.00000
Cu7 Cu 0.31187 0.68813 0.68813 1.00000
Cu8 Cu 0.68813 0.31187 0.68813 1.00000
W1 W 0.88617 0.72621 0.77928 1.00000
W2 W 0.77928 0.88617 0.72621 1.00000
W3 W 0.72621 0.77928 0.88617 1.00000
W4 W 0.27379 0.22072 0.88617 1.00000
W5 W 0.77928 0.11383 0.27379 1.00000
W6 W 0.27379 0.77928 0.11383 1.00000
W7 W 0.22072 0.11383 0.72621 1.00000
W8 W 0.22072 0.88617 0.27379 1.00000
W9 W 0.72621 0.22072 0.11383 1.00000
W10 W 0.88617 0.27379 0.22072 1.00000
W11 W 0.11383 0.72621 0.22072 1.00000
W12 W 0.11383 0.27379 0.77928 1.00000
W13 W 0.61383 0.77379 0.72072 1.00000
W14 W 0.72072 0.61383 0.77379 1.00000
W15 W 0.77379 0.72072 0.61383 1.00000
W16 W 0.22621 0.27928 0.61383 1.00000
W17 W 0.72072 0.38617 0.22621 1.00000
W18 W 0.22621 0.72072 0.38617 1.00000
W19 W 0.27928 0.38617 0.77379 1.00000
W20 W 0.27928 0.61383 0.22621 1.00000
W21 W 0.77379 0.27928 0.38617 1.00000
W22 W 0.61383 0.22621 0.27928 1.00000
W23 W 0.38617 0.77379 0.27928 1.00000
W24 W 0.38617 0.22621 0.72072 1.00000
Cl1 Cl 0.88530 0.88530 0.88530 1.00000
Cl2 Cl 0.11470 0.11470 0.88530 1.00000
Cl3 Cl 0.88530 0.11470 0.11470 1.00000
Cl4 Cl 0.11470 0.88530 0.11470 1.00000
Cl5 Cl 0.61470 0.61470 0.61470 1.00000
Cl6 Cl 0.38530 0.38530 0.61470 1.00000
Cl7 Cl 0.61470 0.38530 0.38530 1.00000
Cl8 Cl 0.38530 0.61470 0.38530 1.00000
Cl9 Cl 0.93007 0.82838 0.62465 1.00000
Cl10 Cl 0.62465 0.93007 0.82838 1.00000
Cl11 Cl 0.82838 0.62465 0.93007 1.00000
Cl12 Cl 0.17162 0.37535 0.93007 1.00000
Cl13 Cl 0.62465 0.06993 0.17162 1.00000
Cl14 Cl 0.17162 0.62465 0.06993 1.00000
Cl15 Cl 0.37535 0.06993 0.82838 1.00000
Cl16 Cl 0.37535 0.93007 0.17162 1.00000
Cl17 Cl 0.82838 0.37535 0.06993 1.00000
Cl18 Cl 0.93007 0.17162 0.37535 1.00000
Cl19 Cl 0.06993 0.82838 0.37535 1.00000
Cl20 Cl 0.06993 0.17162 0.62465 1.00000
Cl21 Cl 0.56993 0.67162 0.87535 1.00000
Cl22 Cl 0.87535 0.56993 0.67162 1.00000
Cl23 Cl 0.67162 0.87535 0.56993 1.00000
Cl24 Cl 0.32838 0.12465 0.56993 1.00000
Cl25 Cl 0.87535 0.43007 0.32838 1.00000
Cl26 Cl 0.32838 0.87535 0.43007 1.00000
Cl27 Cl 0.12465 0.43007 0.67162 1.00000
Cl28 Cl 0.12465 0.56993 0.32838 1.00000
Cl29 Cl 0.67162 0.12465 0.43007 1.00000
Cl30 Cl 0.56993 0.32838 0.12465 1.00000
Cl31 Cl 0.43007 0.67162 0.12465 1.00000
Cl32 Cl 0.43007 0.32838 0.87535 1.00000
Cl33 Cl 0.06596 0.69216 0.82443 1.00000
Cl34 Cl 0.82443 0.06596 0.69216 1.00000
Cl35 Cl 0.69216 0.82443 0.06596 1.00000
Cl36 Cl 0.30784 0.17557 0.06596 1.00000
Cl37 Cl 0.82443 0.93404 0.30784 1.00000
Cl38 Cl 0.30784 0.82443 0.93404 1.00000
Cl39 Cl 0.17557 0.93404 0.69216 1.00000
Cl40 Cl 0.17557 0.06596 0.30784 1.00000
Cl41 Cl 0.69216 0.17557 0.93404 1.00000
Cl42 Cl 0.06596 0.30784 0.17557 1.00000
Cl43 Cl 0.93404 0.69216 0.17557 1.00000
Cl44 Cl 0.93404 0.30784 0.82443 1.00000
Cl45 Cl 0.43404 0.80784 0.67557 1.00000
Cl46 Cl 0.67557 0.43404 0.80784 1.00000
Cl47 Cl 0.80784 0.67557 0.43404 1.00000
Cl48 Cl 0.19216 0.32443 0.43404 1.00000
Cl49 Cl 0.67557 0.56596 0.19216 1.00000
Cl50 Cl 0.19216 0.67557 0.56596 1.00000
Cl51 Cl 0.32443 0.56596 0.80784 1.00000
Cl52 Cl 0.32443 0.43404 0.19216 1.00000
Cl53 Cl 0.80784 0.32443 0.56596 1.00000
Cl54 Cl 0.43404 0.19216 0.32443 1.00000
Cl55 Cl 0.56596 0.80784 0.32443 1.00000
Cl56 Cl 0.56596 0.19216 0.67557 1.00000
