导航

HEAS Data Platform · 材料科学计算数据库

Mg(WO2)2

Alexandria ALEX

Alex-ID: agm005227008 · 空间群: Cmcm (#63)

基础信息

化学式
Mg(WO2)2
Alex-ID
agm005227008
元素数
3
位点数
14
空间群
Cmcm (#63)
晶系
orthorhombic
体积
170.10
ų
晶胞参数 a
5.4821
Å
晶胞参数 b
5.4821
Å
晶胞参数 c
10.3064
Å
α 角
90.00
°
β 角
90.00
°
γ 角
146.69
°

组成

元素组成(原子分数)
组成信息
化学式
Mg(WO2)2
Mg
2.00 · 14.3%
W
4.00 · 28.6%
O
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.4219
eV/atom
形成能
-1.7719
eV/atom
校正后总能量
-119.4746
eV
原始总能量
-96.4523
eV

电子结构

间接带隙
0.9265
eV
直接带隙
0.9265
eV
费米能级态密度
-0.0070
总磁矩
12.0000
μB

其他信息

原型 ID

AB2C4_20_spg63

分解产物

Mg3WO6 WO2 W

计算时间

2023-05-06 19:01:35.676411

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: agm005227008).

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 agm005227008
data_agm005227008
_cell_length_a     5.48211
_cell_length_b     5.48211
_cell_length_c     10.30635
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  146.68968
_cell_volume       170.10248
_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 0.38946 0.61054 0.25000 1.00000
  Mg2 Mg 0.61054 0.38946 0.75000 1.00000
  W1 W 0.13151 0.86849 0.42567 1.00000
  W2 W 0.86849 0.13151 0.92567 1.00000
  W3 W 0.86849 0.13151 0.57433 1.00000
  W4 W 0.13151 0.86849 0.07433 1.00000
  O1 O 0.76998 0.23002 0.11528 1.00000
  O2 O 0.23002 0.76998 0.88472 1.00000
  O3 O 0.50000 0.50000 0.00000 1.00000
  O4 O 0.76998 0.23002 0.38472 1.00000
  O5 O 0.98237 0.01763 0.75000 1.00000
  O6 O 0.50000 0.50000 0.50000 1.00000
  O7 O 0.01763 0.98237 0.25000 1.00000
  O8 O 0.23002 0.76998 0.61528 1.00000
获取直接链接