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WOF4

Alexandria ALEX

Alex-ID: agm005239114 · Space group: P-1 (#2)

Basic Information

Formula
WOF4
Alex-ID
agm005239114
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
204.31
ų
Cell a
5.2497
Å
Cell b
6.1275
Å
Cell c
6.9245
Å
α angle
101.59
°
β angle
97.92
°
γ angle
106.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
WOF4
W
2.00 · 16.7%
O
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0509
eV/atom
Formation energy
-2.6374
eV/atom
Corrected total energy
-78.8359
eV
Raw total energy
-68.7293
eV

Electronic Structure

Indirect band gap
4.8841
eV
Direct band gap
4.8903
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_229_spg2

Decomposition

WOF4

Computed at

2024-10-09 09:53:33

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: agm005239114).

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 agm005239114
data_agm005239114
_cell_length_a     5.24966
_cell_length_b     6.12752
_cell_length_c     6.92454
_cell_angle_alpha  101.59181
_cell_angle_beta   97.91634
_cell_angle_gamma  106.77909
_cell_volume       204.31112
_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 0.90523 0.78576 0.75994 1.00000
  W2 W 0.09477 0.21424 0.24006 1.00000
  O1 O 0.00577 0.24235 0.47052 1.00000
  O2 O 0.99423 0.75765 0.52948 1.00000
  F1 F 0.84420 0.32570 0.10099 1.00000
  F2 F 0.84344 0.89381 0.09662 1.00000
  F3 F 0.62917 0.49881 0.72620 1.00000
  F4 F 0.36203 0.06730 0.27654 1.00000
  F5 F 0.63797 0.93270 0.72346 1.00000
  F6 F 0.37083 0.50119 0.27380 1.00000
  F7 F 0.15656 0.10619 0.90338 1.00000
  F8 F 0.15580 0.67430 0.89901 1.00000
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