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WO3

Alexandria ALEX

Alex-ID: agm005236174 · Space group: P6_3cm (#185)

Alexandria Database API

Basic Information

Formula
WO3
Alex-ID
agm005236174
Elements
2
Sites
24
Space group
P6_3cm (#185)
Crystal system
hexagonal
Volume
358.84
ų
Cell a
6.0740
Å
Cell b
6.0740
Å
Cell c
11.2309
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
WO3
W
6.00 · 25.0%
O
18.00 · 75.0%

Energy & Stability

Energy above hull
0.4702
eV/atom
Formation energy
-1.6978
eV/atom
Corrected total energy
-207.7145
eV
Raw total energy
-168.9673
eV

Electronic Structure

Indirect band gap
3.1241
eV
Direct band gap
3.1772
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_3593_spg185

Decomposition

WO3

Computed at

2023-05-10 00:04:40.796290

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: agm005236174).

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 agm005236174
data_agm005236174
_cell_length_a     6.07402
_cell_length_b     6.07402
_cell_length_c     11.23090
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       358.83790
_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 0.67394 0.00000 0.48118 1.00000
  W2 W 0.67394 0.67394 0.98118 1.00000
  W3 W 0.00000 0.32606 0.98118 1.00000
  W4 W 0.00000 0.67394 0.48118 1.00000
  W5 W 0.32606 0.32606 0.48118 1.00000
  W6 W 0.32606 0.00000 0.98118 1.00000
  O1 O 0.66667 0.33333 0.96051 1.00000
  O2 O 0.33333 0.66667 0.46051 1.00000
  O3 O 0.66667 0.33333 0.46051 1.00000
  O4 O 0.33333 0.66667 0.96051 1.00000
  O5 O 0.00000 0.00000 0.04891 1.00000
  O6 O 0.00000 0.00000 0.54891 1.00000
  O7 O 0.71111 0.00000 0.90866 1.00000
  O8 O 0.71111 0.71111 0.40866 1.00000
  O9 O 0.00000 0.28889 0.40866 1.00000
  O10 O 0.00000 0.71111 0.90866 1.00000
  O11 O 0.28889 0.28889 0.90866 1.00000
  O12 O 0.28889 0.00000 0.40866 1.00000
  O13 O 0.39018 0.00000 0.13116 1.00000
  O14 O 0.39018 0.39018 0.63116 1.00000
  O15 O 0.00000 0.60982 0.63116 1.00000
  O16 O 0.00000 0.39018 0.13116 1.00000
  O17 O 0.60982 0.60982 0.13116 1.00000
  O18 O 0.60982 0.00000 0.63116 1.00000
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