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Bi2WO8

Alexandria ALEX

Alex-ID: agm005508523 · Space group: P1 (#1)

Basic Information

Formula
Bi2WO8
Alex-ID
agm005508523
Elements
3
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
161.95
ų
Cell a
5.3800
Å
Cell b
5.6490
Å
Cell c
5.5896
Å
α angle
104.36
°
β angle
94.96
°
γ angle
97.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi2WO8
Bi
2.00 · 18.2%
W
1.00 · 9.1%
O
8.00 · 72.7%

Energy & Stability

Energy above hull
0.2135
eV/atom
Formation energy
-1.4509
eV/atom
Corrected total energy
-76.3408
eV
Raw total energy
-66.3715
eV

Electronic Structure

Indirect band gap
0.4684
eV
Direct band gap
0.4684
eV
DOS at Fermi level
-0.2508
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_880_spg1

Decomposition

Bi2WO6 BiWO12 BiO2

Computed at

2023-03-15 11:17:23.375325

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005508523).

Reference

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}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005508523
data_agm005508523
_cell_length_a     5.38003
_cell_length_b     5.64901
_cell_length_c     5.58962
_cell_angle_alpha  104.35657
_cell_angle_beta   94.95625
_cell_angle_gamma  97.41724
_cell_volume       161.95242
_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 0.46181 0.86969 0.01600 1.00000
  Bi2 Bi 0.81722 0.83008 0.53435 1.00000
  W1 W 0.23325 0.41401 0.47075 1.00000
  O1 O 0.12560 0.18089 0.62664 1.00000
  O2 O 0.12551 0.71458 0.75251 1.00000
  O3 O 0.34440 0.21092 0.19857 1.00000
  O4 O 0.41305 0.71086 0.32623 1.00000
  O5 O 0.54460 0.55399 0.70272 1.00000
  O6 O 0.65562 0.07538 0.79606 1.00000
  O7 O 0.83412 0.93808 0.20225 1.00000
  O8 O 0.92483 0.48152 0.33392 1.00000
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