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W3O8

Alexandria ALEX

Alex-ID: agm005508446 · Space group: C2/m (#12)

Basic Information

Formula
W3O8
Alex-ID
agm005508446
Elements
2
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
164.00
ų
Cell a
6.9526
Å
Cell b
6.9526
Å
Cell c
5.1534
Å
α angle
60.52
°
β angle
60.52
°
γ angle
51.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
W3O8
W
3.00 · 27.3%
O
8.00 · 72.7%

Energy & Stability

Energy above hull
0.3170
eV/atom
Formation energy
-1.8192
eV/atom
Corrected total energy
-98.5369
eV
Raw total energy
-79.8656
eV

Electronic Structure

Indirect band gap
1.5755
eV
Direct band gap
1.6659
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0541
μB

Additional Information

Prototype ID

A3B8_81_spg12

Decomposition

WO2 WO3

Computed at

2023-03-15 11:11:26.050044

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: agm005508446).

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 agm005508446
data_agm005508446
_cell_length_a     6.95263
_cell_length_b     6.95263
_cell_length_c     5.15344
_cell_angle_alpha  60.51501
_cell_angle_beta   60.51501
_cell_angle_gamma  51.87042
_cell_volume       164.00073
_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
  W1 W 0.00000 0.00000 0.50000 1.00000
  W2 W 0.71267 0.28733 0.00000 1.00000
  W3 W 0.28733 0.71267 0.00000 1.00000
  O1 O 0.37732 0.37732 0.01873 1.00000
  O2 O 0.62268 0.62268 0.98127 1.00000
  O3 O 0.90193 0.90193 0.95591 1.00000
  O4 O 0.09807 0.09807 0.04409 1.00000
  O5 O 0.32417 0.86566 0.55648 1.00000
  O6 O 0.86566 0.32417 0.55648 1.00000
  O7 O 0.13434 0.67583 0.44352 1.00000
  O8 O 0.67583 0.13434 0.44352 1.00000
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