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W3O7

Alexandria ALEX

Alex-ID: agm005239467 · Space group: Cmmm (#65)

Basic Information

Formula
W3O7
Alex-ID
agm005239467
Elements
2
Sites
20
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
284.96
ų
Cell a
3.8518
Å
Cell b
6.3784
Å
Cell c
11.5987
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
W3O7
W
6.00 · 30.0%
O
14.00 · 70.0%

Energy & Stability

Energy above hull
0.1166
eV/atom
Formation energy
-1.9815
eV/atom
Corrected total energy
-186.7647
eV
Raw total energy
-150.8267
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
0.6086
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

A3B7_51_spg59

Decomposition

WO2 WO3

Computed at

2023-05-08 13:43:52.762423

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: agm005239467).

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 agm005239467
data_agm005239467
_cell_length_a     3.85185
_cell_length_b     6.37841
_cell_length_c     11.59871
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       284.96467
_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 0.50092 0.00000 0.77378 1.00000
  W2 W 0.49908 0.50000 0.72622 1.00000
  W3 W 0.49908 0.50000 0.27378 1.00000
  W4 W 0.50092 0.00000 0.22622 1.00000
  W5 W 0.49907 0.00000 0.50000 1.00000
  W6 W 0.50093 0.50000 0.00000 1.00000
  O1 O 0.50035 0.70713 0.86290 1.00000
  O2 O 0.49965 0.20713 0.63710 1.00000
  O3 O 0.49965 0.79287 0.36290 1.00000
  O4 O 0.50035 0.29287 0.13710 1.00000
  O5 O 0.49965 0.79287 0.63710 1.00000
  O6 O 0.50035 0.29287 0.86290 1.00000
  O7 O 0.50035 0.70713 0.13710 1.00000
  O8 O 0.49965 0.20713 0.36290 1.00000
  O9 O 0.99931 0.00000 0.50000 1.00000
  O10 O 0.00069 0.50000 0.00000 1.00000
  O11 O 0.00061 0.00000 0.20866 1.00000
  O12 O 0.99939 0.50000 0.29134 1.00000
  O13 O 0.99939 0.50000 0.70866 1.00000
  O14 O 0.00061 0.00000 0.79134 1.00000
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