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V2OF4

Alexandria ALEX

Alex-ID: agm005999301 · Space group: Fdd2 (#43)

Basic Information

Formula
V2OF4
Alex-ID
agm005999301
Elements
3
Sites
14
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
178.09
ų
Cell a
5.5874
Å
Cell b
5.5874
Å
Cell c
7.5246
Å
α angle
98.67
°
β angle
98.67
°
γ angle
126.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2OF4
V
4.00 · 28.6%
O
2.00 · 14.3%
F
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1454
eV/atom
Formation energy
-2.9045
eV/atom
Corrected total energy
-98.4179
eV
Raw total energy
-90.2853
eV

Electronic Structure

Indirect band gap
1.7283
eV
Direct band gap
1.7919
eV
DOS at Fermi level
0.0000
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

AB2C4_1894_spg43

Decomposition

VOF VF3

Computed at

2023-10-14 09:46:52

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: agm005999301).

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 agm005999301
data_agm005999301
_cell_length_a     5.58745
_cell_length_b     5.58744
_cell_length_c     7.52459
_cell_angle_alpha  98.66942
_cell_angle_beta   98.66960
_cell_angle_gamma  126.44241
_cell_volume       178.08768
_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
  V1 V 0.58474 0.79803 0.36197 1.00000
  V2 V 0.43605 0.22277 0.63803 1.00000
  V3 V 0.04802 0.33473 0.86197 1.00000
  V4 V 0.47277 0.18606 0.13803 1.00000
  O1 O 0.40339 0.90339 0.50000 1.00000
  O2 O 0.15339 0.15339 0.00000 1.00000
  F1 F 0.89805 0.51568 0.70918 1.00000
  F2 F 0.60728 0.15986 0.89588 1.00000
  F3 F 0.80651 0.18888 0.29083 1.00000
  F4 F 0.40986 0.35728 0.39588 1.00000
  F5 F 0.96139 0.01397 0.60412 1.00000
  F6 F 0.26398 0.71140 0.10412 1.00000
  F7 F 0.76569 0.64806 0.20918 1.00000
  F8 F 0.43887 0.55650 0.79082 1.00000
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