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Mg2W3O8

Alexandria ALEX

Alex-ID: agm005235152 · 空间群: C2/m (#12)

基础信息

化学式
Mg2W3O8
Alex-ID
agm005235152
元素数
3
位点数
13
空间群
C2/m (#12)
晶系
monoclinic
体积
150.68
ų
晶胞参数 a
6.2348
Å
晶胞参数 b
6.2348
Å
晶胞参数 c
4.9118
Å
α 角
75.08
°
β 角
75.08
°
γ 角
55.57
°

组成

元素组成(原子分数)
组成信息
化学式
Mg2W3O8
Mg
2.00 · 15.4%
W
3.00 · 23.1%
O
8.00 · 61.5%

能量与稳定性

凸包上方能量
0.3025
eV/atom
形成能
-2.0601
eV/atom
校正后总能量
-108.4954
eV
原始总能量
-89.8241
eV

电子结构

间接带隙
0.4941
eV
直接带隙
0.5430
eV
费米能级态密度
-0.0806
总磁矩
0.0157
μB

其他信息

原型 ID

A2B3C8_9_spg12

分解产物

Mg3WO6 WO2 W

计算时间

2023-05-06 14:07:17.583739

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: agm005235152).

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 agm005235152
data_agm005235152
_cell_length_a     6.23475
_cell_length_b     6.23475
_cell_length_c     4.91184
_cell_angle_alpha  75.08498
_cell_angle_beta   75.08498
_cell_angle_gamma  55.57444
_cell_volume       150.68098
_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 0.28063 0.28063 0.65835 1.00000
  Mg2 Mg 0.71937 0.71937 0.34165 1.00000
  W1 W 0.00000 0.00000 0.50000 1.00000
  W2 W 0.23006 0.76994 0.00000 1.00000
  W3 W 0.76994 0.23006 0.00000 1.00000
  O1 O 0.59377 0.59377 0.10876 1.00000
  O2 O 0.40623 0.40623 0.89124 1.00000
  O3 O 0.13728 0.13728 0.06810 1.00000
  O4 O 0.86272 0.86272 0.93190 1.00000
  O5 O 0.63859 0.11669 0.40033 1.00000
  O6 O 0.11669 0.63859 0.40033 1.00000
  O7 O 0.88331 0.36141 0.59967 1.00000
  O8 O 0.36141 0.88331 0.59967 1.00000
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