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WSe3

Alexandria ALEX

Alex-ID: agm005489755 · 空间群: P6_3/mmc (#194)

基础信息

化学式
WSe3
Alex-ID
agm005489755
元素数
2
位点数
8
空间群
P6_3/mmc (#194)
晶系
hexagonal
体积
269.38
ų
晶胞参数 a
10.1014
Å
晶胞参数 b
10.1014
Å
晶胞参数 c
3.0484
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
WSe3
W
2.00 · 25.0%
Se
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.2002
eV/atom
形成能
-0.2193
eV/atom
校正后总能量
-48.6046
eV
原始总能量
-48.6046
eV

电子结构

间接带隙
0.0805
eV
直接带隙
0.2606
eV
费米能级态密度
2.2747
总磁矩
0.0000
μB

其他信息

原型 ID

AB3_1823_spg194

分解产物

WSe2 Se

计算时间

2023-03-19 04:00:00.197615

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: agm005489755).

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 agm005489755
data_agm005489755
_cell_length_a     10.10140
_cell_length_b     10.10140
_cell_length_c     3.04836
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       269.37684
_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 0.33333 0.66667 0.25000 1.00000
  W2 W 0.66667 0.33333 0.75000 1.00000
  Se1 Se 0.78086 0.56172 0.25000 1.00000
  Se2 Se 0.43828 0.21914 0.25000 1.00000
  Se3 Se 0.78086 0.21914 0.25000 1.00000
  Se4 Se 0.21914 0.43828 0.75000 1.00000
  Se5 Se 0.56172 0.78086 0.75000 1.00000
  Se6 Se 0.21914 0.78086 0.75000 1.00000
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