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Si3W4

Alexandria ALEX

Alex-ID: agm005487294 · 空间群: I4/mmm (#139)

基础信息

化学式
Si3W4
Alex-ID
agm005487294
元素数
2
位点数
7
空间群
I4/mmm (#139)
晶系
tetragonal
体积
101.53
ų
晶胞参数 a
10.3023
Å
晶胞参数 b
10.3023
Å
晶胞参数 c
10.3023
Å
α 角
162.26
°
β 角
162.26
°
γ 角
25.20
°

组成

元素组成(原子分数)
组成信息
化学式
Si3W4
Si
3.00 · 42.9%
W
4.00 · 57.1%

能量与稳定性

凸包上方能量
0.1361
eV/atom
形成能
-0.0953
eV/atom
校正后总能量
-68.7488
eV
原始总能量
-68.7488
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0150
eV
费米能级态密度
4.6527
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4_16_spg71

分解产物

Si4W3 W

计算时间

2023-03-18 02:22:25.733028

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: agm005487294).

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 agm005487294
data_agm005487294
_cell_length_a     10.30229
_cell_length_b     10.30229
_cell_length_c     10.30229
_cell_angle_alpha  162.25616
_cell_angle_beta   162.25616
_cell_angle_gamma  25.19596
_cell_volume       101.52976
_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 0.00000 0.00000 0.00000 1.00000
  Si2 Si 0.28484 0.28484 0.00000 1.00000
  Si3 Si 0.71516 0.71516 0.00000 1.00000
  W1 W 0.15248 0.15248 0.00000 1.00000
  W2 W 0.84752 0.84752 0.00000 1.00000
  W3 W 0.43063 0.43063 0.00000 1.00000
  W4 W 0.56937 0.56937 0.00000 1.00000
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