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W3Se4

Alexandria ALEX

Alex-ID: agm005488181 · 空间群: I4/mmm (#139)

基础信息

化学式
W3Se4
Alex-ID
agm005488181
元素数
2
位点数
7
空间群
I4/mmm (#139)
晶系
tetragonal
体积
140.72
ų
晶胞参数 a
15.0677
Å
晶胞参数 b
15.0677
Å
晶胞参数 c
15.0677
Å
α 角
168.30
°
β 角
168.30
°
γ 角
16.58
°

组成

元素组成(原子分数)
组成信息
化学式
W3Se4
W
3.00 · 42.9%
Se
4.00 · 57.1%

能量与稳定性

凸包上方能量
0.4245
eV/atom
形成能
-0.0551
eV/atom
校正后总能量
-53.2073
eV
原始总能量
-53.2073
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0146
eV
费米能级态密度
3.9660
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4_139_spg139

分解产物

WSe2 W

计算时间

2023-03-18 02:52:57.188540

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: agm005488181).

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 agm005488181
data_agm005488181
_cell_length_a     15.06775
_cell_length_b     15.06775
_cell_length_c     15.06775
_cell_angle_alpha  168.29782
_cell_angle_beta   168.29782
_cell_angle_gamma  16.57841
_cell_volume       140.72211
_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 0.71631 0.71631 0.00000 1.00000
  W3 W 0.28369 0.28369 0.00000 1.00000
  Se1 Se 0.83238 0.83238 0.00000 1.00000
  Se2 Se 0.16762 0.16762 0.00000 1.00000
  Se3 Se 0.55238 0.55238 0.00000 1.00000
  Se4 Se 0.44762 0.44762 0.00000 1.00000
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