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WOF3

Alexandria ALEX

Alex-ID: agm005238792 · Space group: P4_2/mnm (#136)

Basic Information

Formula
WOF3
Alex-ID
agm005238792
Elements
3
Sites
20
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
318.89
ų
Cell a
9.0869
Å
Cell b
9.0869
Å
Cell c
3.8619
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
WOF3
W
4.00 · 20.0%
O
4.00 · 20.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1405
eV/atom
Formation energy
-2.4741
eV/atom
Corrected total energy
-138.1733
eV
Raw total energy
-117.9601
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1763
eV
DOS at Fermi level
3.7595
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC3_23_spg136

Decomposition

WOF3

Computed at

2023-05-08 14:05:04.142935

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: agm005238792).

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 agm005238792
data_agm005238792
_cell_length_a     9.08690
_cell_length_b     9.08690
_cell_length_c     3.86193
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       318.88652
_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 0.13454 0.36546 0.25006 1.00000
  W2 W 0.36546 0.86546 0.74994 1.00000
  W3 W 0.63454 0.13454 0.74994 1.00000
  W4 W 0.86546 0.63454 0.25006 1.00000
  O1 O 0.12852 0.37148 0.75006 1.00000
  O2 O 0.37148 0.87148 0.24994 1.00000
  O3 O 0.62852 0.12852 0.24994 1.00000
  O4 O 0.87148 0.62852 0.75006 1.00000
  F1 F 0.09553 0.59553 0.25012 1.00000
  F2 F 0.11218 0.15908 0.25011 1.00000
  F3 F 0.15908 0.88782 0.74989 1.00000
  F4 F 0.34092 0.38782 0.25011 1.00000
  F5 F 0.38782 0.65908 0.74989 1.00000
  F6 F 0.40447 0.09553 0.74988 1.00000
  F7 F 0.59553 0.90447 0.74988 1.00000
  F8 F 0.61218 0.34092 0.74989 1.00000
  F9 F 0.65908 0.61218 0.25011 1.00000
  F10 F 0.84092 0.11218 0.74989 1.00000
  F11 F 0.88782 0.84092 0.25011 1.00000
  F12 F 0.90447 0.40447 0.25012 1.00000
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