Si23W4
Alexandria ALEXAlex-ID: agm003154641 · 空间群: Pm-3n (#223)
基础信息
化学式
Si23W4
Alex-ID
agm003154641
元素数
2
位点数
54
空间群
Pm-3n (#223)
晶系
cubic
体积
1,017.80
ų
晶胞参数 a
10.0590
Å
晶胞参数 b
10.0590
Å
晶胞参数 c
10.0590
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
Si23W4
W
8.00 · 14.8%
Si
46.00 · 85.2%
能量与稳定性
凸包上方能量
1.0470
eV/atom
形成能
0.8920
eV/atom
校正后总能量
-304.9166
eV
原始总能量
-304.9166
eV
电子结构
间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
25.2087
总磁矩
23.1857
μB
其他信息
原型 ID
A4B23_0_spg223
分解产物
Si2W Si
计算时间
2022-05-05 11:49:13.943746
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: agm003154641).
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
|
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm003154641
data_agm003154641
_cell_length_a 10.05898
_cell_length_b 10.05898
_cell_length_c 10.05898
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1017.79709
_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
W1 W 0.00000 0.00000 0.00000 1.00000
W2 W 0.50000 0.50000 0.50000 1.00000
W3 W 0.25000 0.50000 0.00000 1.00000
W4 W 0.75000 0.50000 0.00000 1.00000
W5 W 0.50000 0.00000 0.25000 1.00000
W6 W 0.50000 0.00000 0.75000 1.00000
W7 W 0.00000 0.25000 0.50000 1.00000
W8 W 0.00000 0.75000 0.50000 1.00000
Si1 Si 0.25000 0.00000 0.50000 1.00000
Si2 Si 0.75000 0.00000 0.50000 1.00000
Si3 Si 0.00000 0.50000 0.25000 1.00000
Si4 Si 0.00000 0.50000 0.75000 1.00000
Si5 Si 0.50000 0.25000 0.00000 1.00000
Si6 Si 0.50000 0.75000 0.00000 1.00000
Si7 Si 0.68171 0.68171 0.68171 1.00000
Si8 Si 0.68171 0.31829 0.31829 1.00000
Si9 Si 0.31829 0.68171 0.31829 1.00000
Si10 Si 0.31829 0.31829 0.68171 1.00000
Si11 Si 0.81829 0.81829 0.81829 1.00000
Si12 Si 0.81829 0.18171 0.18171 1.00000
Si13 Si 0.18171 0.81829 0.18171 1.00000
Si14 Si 0.18171 0.18171 0.81829 1.00000
Si15 Si 0.31829 0.31829 0.31829 1.00000
Si16 Si 0.31829 0.68171 0.68171 1.00000
Si17 Si 0.68171 0.31829 0.68171 1.00000
Si18 Si 0.68171 0.68171 0.31829 1.00000
Si19 Si 0.18171 0.18171 0.18171 1.00000
Si20 Si 0.18171 0.81829 0.81829 1.00000
Si21 Si 0.81829 0.18171 0.81829 1.00000
Si22 Si 0.81829 0.81829 0.18171 1.00000
Si23 Si 0.00000 0.68882 0.88445 1.00000
Si24 Si 0.00000 0.31118 0.11555 1.00000
Si25 Si 0.00000 0.68882 0.11555 1.00000
Si26 Si 0.00000 0.31118 0.88445 1.00000
Si27 Si 0.68882 0.88445 0.00000 1.00000
Si28 Si 0.68882 0.11555 0.00000 1.00000
Si29 Si 0.31118 0.88445 0.00000 1.00000
Si30 Si 0.31118 0.11555 0.00000 1.00000
Si31 Si 0.88445 0.00000 0.68882 1.00000
Si32 Si 0.88445 0.00000 0.31118 1.00000
Si33 Si 0.11555 0.00000 0.31118 1.00000
Si34 Si 0.11555 0.00000 0.68882 1.00000
Si35 Si 0.81118 0.50000 0.61555 1.00000
Si36 Si 0.81118 0.50000 0.38445 1.00000
Si37 Si 0.18882 0.50000 0.38445 1.00000
Si38 Si 0.18882 0.50000 0.61555 1.00000
Si39 Si 0.50000 0.61555 0.81118 1.00000
Si40 Si 0.50000 0.38445 0.18882 1.00000
Si41 Si 0.50000 0.61555 0.18882 1.00000
Si42 Si 0.50000 0.38445 0.81118 1.00000
Si43 Si 0.61555 0.81118 0.50000 1.00000
Si44 Si 0.61555 0.18882 0.50000 1.00000
Si45 Si 0.38445 0.81118 0.50000 1.00000
Si46 Si 0.38445 0.18882 0.50000 1.00000
