导航

HEAS Data Platform · 材料科学计算数据库

Si3H2W5

Alexandria ALEX

Alex-ID: agm073027874 · 空间群: I4/mcm (#140)

基础信息

化学式
Si3H2W5
Alex-ID
agm073027874
元素数
3
位点数
20
空间群
I4/mcm (#140)
晶系
tetragonal
体积
246.65
ų
晶胞参数 a
7.3627
Å
晶胞参数 b
7.3627
Å
晶胞参数 c
7.3627
Å
α 角
97.16
°
β 角
97.16
°
γ 角
138.66
°

组成

元素组成(原子分数)
组成信息
化学式
Si3H2W5
Si
6.00 · 30.0%
H
4.00 · 20.0%
W
10.00 · 50.0%

能量与稳定性

凸包上方能量
0.2170
eV/atom
形成能
0.0376
eV/atom
校正后总能量
-174.2759
eV
原始总能量
-174.2759
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0158
eV
费米能级态密度
13.5090
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C5_882_spg140

分解产物

Si4W3 SiH20 W

计算时间

2024-10-28 22:04:58

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: agm073027874).

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 agm073027874
data_agm073027874
_cell_length_a     7.36274
_cell_length_b     7.36274
_cell_length_c     7.36274
_cell_angle_alpha  97.15615
_cell_angle_beta   97.15615
_cell_angle_gamma  138.66426
_cell_volume       246.65022
_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
  Si1 Si 0.67463 0.82537 0.50000 1.00000
  Si2 Si 0.32537 0.17463 0.50000 1.00000
  Si3 Si 0.17463 0.67463 0.84925 1.00000
  Si4 Si 0.82537 0.32537 0.15075 1.00000
  Si5 Si 0.25000 0.25000 0.00000 1.00000
  Si6 Si 0.75000 0.75000 0.00000 1.00000
  H1 H 0.09950 0.40050 0.50000 1.00000
  H2 H 0.90050 0.59950 0.50000 1.00000
  H3 H 0.59950 0.09950 0.69900 1.00000
  H4 H 0.40050 0.90050 0.30100 1.00000
  W1 W 0.06664 0.21626 0.28290 1.00000
  W2 W 0.93336 0.78374 0.71710 1.00000
  W3 W 0.78374 0.06664 0.85039 1.00000
  W4 W 0.21626 0.93336 0.14961 1.00000
  W5 W 0.56664 0.28374 0.85039 1.00000
  W6 W 0.43336 0.71626 0.14961 1.00000
  W7 W 0.28374 0.43336 0.71710 1.00000
  W8 W 0.71626 0.56664 0.28290 1.00000
  W9 W 0.25000 0.75000 0.50000 1.00000
  W10 W 0.75000 0.25000 0.50000 1.00000
获取直接链接