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BiWO4

Alexandria ALEX

Alex-ID: agm005223586 · 空间群: I4_1/a (#88)

Alexandria Database API

基础信息

化学式
BiWO4
Alex-ID
agm005223586
元素数
3
位点数
12
空间群
I4_1/a (#88)
晶系
tetragonal
体积
167.65
ų
晶胞参数 a
6.8951
Å
晶胞参数 b
6.8951
Å
晶胞参数 c
6.8951
Å
α 角
133.85
°
β 角
133.85
°
γ 角
67.32
°

组成

元素组成（原子分数）
组成信息
化学式
BiWO4
Bi
2.00 · 16.7%
W
2.00 · 16.7%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1259
eV/atom
形成能
-1.8510
eV/atom
校正后总能量
-95.5456
eV
原始总能量
-81.2252
eV

电子结构

间接带隙
1.3176
eV
直接带隙
1.3176
eV
费米能级态密度
0.0000
总磁矩
2.0000
μB

其他信息

原型 ID

ABC4_7_spg141

分解产物

Bi2WO6 WO2

计算时间

2023-05-05 07:25:42.933757

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: agm005223586).

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 agm005223586
data_agm005223586
_cell_length_a     6.89511
_cell_length_b     6.89511
_cell_length_c     6.89511
_cell_angle_alpha  133.85029
_cell_angle_beta   133.85029
_cell_angle_gamma  67.32193
_cell_volume       167.65053
_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 0.50000 0.50000 0.00000 1.00000
  Bi2 Bi 0.25000 0.75000 0.50000 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
  W2 W 0.75000 0.25000 0.50000 1.00000
  O1 O 0.08285 0.15721 0.57322 1.00000
  O2 O 0.58399 0.50963 0.42678 1.00000
  O3 O 0.84279 0.41601 0.92564 1.00000
  O4 O 0.49037 0.91715 0.07436 1.00000
  O5 O 0.25963 0.33285 0.42564 1.00000
  O6 O 0.90721 0.83399 0.57436 1.00000
  O7 O 0.66715 0.09279 0.92678 1.00000
  O8 O 0.16601 0.74037 0.07322 1.00000
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