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WO2F

Alexandria ALEX

Alex-ID: agm005697422 · Space group: Cm (#8)

Basic Information

Formula
WO2F
Alex-ID
agm005697422
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
137.63
ų
Cell a
5.2830
Å
Cell b
5.4093
Å
Cell c
5.4087
Å
α angle
63.77
°
β angle
93.67
°
γ angle
86.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
WO2F
W
2.00 · 25.0%
O
4.00 · 50.0%
F
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1814
eV/atom
Formation energy
-2.1530
eV/atom
Corrected total energy
-65.8042
eV
Raw total energy
-54.2931
eV

Electronic Structure

Indirect band gap
1.9376
eV
Direct band gap
1.9949
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2_1993_spg5

Decomposition

WO2F

Computed at

2023-07-13 06:06:48.500800

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: agm005697422).

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 agm005697422
data_agm005697422
_cell_length_a     5.28303
_cell_length_b     5.40935
_cell_length_c     5.40871
_cell_angle_alpha  63.77285
_cell_angle_beta   93.67067
_cell_angle_gamma  86.33145
_cell_volume       137.63406
_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 0.49265 0.58997 0.52174 1.00000
  W2 W 0.49270 0.91780 0.84955 1.00000
  O1 O 0.70974 0.63745 0.80208 1.00000
  O2 O 0.65085 0.85420 0.20491 1.00000
  O3 O 0.65080 0.23465 0.58525 1.00000
  O4 O 0.26429 0.84935 0.59011 1.00000
  F1 F 0.26697 0.27355 0.80345 1.00000
  F2 F 0.26689 0.63631 0.16582 1.00000
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