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WO2

Alexandria ALEX

Alex-ID: agm005229010 · 空间群: R3m (#160)

基础信息

化学式
WO2
Alex-ID
agm005229010
元素数
2
位点数
12
空间群
R3m (#160)
晶系
trigonal
体积
173.06
ų
晶胞参数 a
6.7836
Å
晶胞参数 b
6.7836
Å
晶胞参数 c
6.7836
Å
α 角
50.84
°
β 角
50.84
°
γ 角
50.84
°

组成

元素组成(原子分数)
组成信息
化学式
WO2
O
8.00 · 66.7%
W
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.5419
eV/atom
形成能
-1.5096
eV/atom
校正后总能量
-109.5941
eV
原始总能量
-86.5717
eV

电子结构

间接带隙
1.4046
eV
直接带隙
1.4351
eV
费米能级态密度
-0.0003
总磁矩
2.0154
μB

其他信息

原型 ID

AB2_2046_spg160

分解产物

WO2

计算时间

2022-12-02 08:54:45

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: agm005229010).

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 agm005229010
data_agm005229010
_cell_length_a     6.78358
_cell_length_b     6.78358
_cell_length_c     6.78358
_cell_angle_alpha  50.84144
_cell_angle_beta   50.84144
_cell_angle_gamma  50.84144
_cell_volume       173.05611
_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
  O1 O 0.85816 0.36694 0.36694 1.00000
  O2 O 0.36694 0.36694 0.85816 1.00000
  O3 O 0.36694 0.85816 0.36694 1.00000
  O4 O 0.36523 0.36523 0.36523 1.00000
  O5 O 0.85202 0.85202 0.85202 1.00000
  O6 O 0.89202 0.41116 0.89202 1.00000
  O7 O 0.89202 0.89202 0.41116 1.00000
  O8 O 0.41116 0.89202 0.89202 1.00000
  W1 W 0.25428 0.25428 0.25428 1.00000
  W2 W 0.61040 0.14308 0.61040 1.00000
  W3 W 0.61040 0.61040 0.14308 1.00000
  W4 W 0.14308 0.61040 0.61040 1.00000
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