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Mg8W

Alexandria ALEX

Alex-ID: agm005503361 · 空间群: I4/mmm (#139)

基础信息

化学式
Mg8W
Alex-ID
agm005503361
元素数
2
位点数
9
空间群
I4/mmm (#139)
晶系
tetragonal
体积
188.31
ų
晶胞参数 a
7.8422
Å
晶胞参数 b
7.8422
Å
晶胞参数 c
7.8422
Å
α 角
92.38
°
β 角
92.38
°
γ 角
156.50
°

组成

元素组成(原子分数)
组成信息
化学式
Mg8W
Mg
8.00 · 88.9%
W
1.00 · 11.1%

能量与稳定性

凸包上方能量
0.2349
eV/atom
形成能
0.2349
eV/atom
校正后总能量
-23.5955
eV
原始总能量
-23.5955
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0208
eV
费米能级态密度
3.4217
总磁矩
0.0000
μB

其他信息

原型 ID

AB8_3_spg139

分解产物

W Mg

计算时间

2023-03-19 13:42:18.425699

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: agm005503361).

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 agm005503361
data_agm005503361
_cell_length_a     7.84222
_cell_length_b     7.84222
_cell_length_c     7.84222
_cell_angle_alpha  92.37741
_cell_angle_beta   92.37741
_cell_angle_gamma  156.49661
_cell_volume       188.31091
_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
  Mg1 Mg 0.32937 0.00000 0.32937 1.00000
  Mg2 Mg 0.67063 0.00000 0.67063 1.00000
  Mg3 Mg 0.00000 0.67063 0.67063 1.00000
  Mg4 Mg 0.34360 0.65640 0.00000 1.00000
  Mg5 Mg 0.65640 0.65640 0.31280 1.00000
  Mg6 Mg 0.00000 0.32937 0.32937 1.00000
  Mg7 Mg 0.34360 0.34360 0.68720 1.00000
  Mg8 Mg 0.65640 0.34360 0.00000 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
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