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Bi2WO6

Alexandria ALEX

Alex-ID: agm003222702 · 空间群: Aea2 (#41)

Alexandria Database API

基础信息

化学式
Bi2WO6
Alex-ID
agm003222702
元素数
3
位点数
18
空间群
Aea2 (#41)
晶系
orthorhombic
体积
260.59
ų
晶胞参数 a
8.9949
Å
晶胞参数 b
8.9949
Å
晶胞参数 c
5.4971
Å
α 角
90.00
°
β 角
90.00
°
γ 角
144.13
°

组成

元素组成（原子分数）
组成信息
化学式
Bi2WO6
Bi
4.00 · 22.2%
W
2.00 · 11.1%
O
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-1.9520
eV/atom
校正后总能量
-136.0640
eV
原始总能量
-118.9345
eV

电子结构

间接带隙
1.8848
eV
直接带隙
1.8848
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_15_spg64

分解产物

Bi2WO6

计算时间

2021-12-07 12:03:15.723165

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: agm003222702).

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 agm003222702
data_agm003222702
_cell_length_a     8.99486
_cell_length_b     8.99486
_cell_length_c     5.49713
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  144.13206
_cell_volume       260.59267
_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
  Bi1 Bi 0.27908 0.62819 0.02525 1.00000
  Bi2 Bi 0.62819 0.27908 0.97475 1.00000
  Bi3 Bi 0.77908 0.12819 0.47475 1.00000
  Bi4 Bi 0.12819 0.77908 0.52525 1.00000
  W1 W 0.51292 0.51292 0.50000 1.00000
  W2 W 0.01292 0.01292 0.00000 1.00000
  O1 O 0.45699 0.67077 0.41363 1.00000
  O2 O 0.67077 0.45699 0.58637 1.00000
  O3 O 0.95699 0.17077 0.08637 1.00000
  O4 O 0.17077 0.95699 0.91363 1.00000
  O5 O 0.81206 0.76835 0.24703 1.00000
  O6 O 0.76835 0.81206 0.75297 1.00000
  O7 O 0.98130 0.48032 0.76176 1.00000
  O8 O 0.48032 0.98130 0.23824 1.00000
  O9 O 0.48130 0.98032 0.73824 1.00000
  O10 O 0.98032 0.48130 0.26176 1.00000
  O11 O 0.26835 0.31206 0.74703 1.00000
  O12 O 0.31206 0.26835 0.25297 1.00000
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