Navigation

HEAS Data Platform · Materials Science Database

V3(OF)4

Alexandria ALEX

Alex-ID: agm005508480 · Space group: Pm (#6)

Basic Information

Formula
V3(OF)4
Alex-ID
agm005508480
Elements
3
Sites
11
Space group
Pm (#6)
Crystal system
monoclinic
Volume
139.48
ų
Cell a
3.0023
Å
Cell b
4.7897
Å
Cell c
9.7015
Å
α angle
88.90
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V3(OF)4
V
3.00 · 27.3%
O
4.00 · 36.4%
F
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1043
eV/atom
Formation energy
-2.6629
eV/atom
Corrected total energy
-82.1632
eV
Raw total energy
-74.3081
eV

Electronic Structure

Indirect band gap
0.7127
eV
Direct band gap
0.9898
eV
DOS at Fermi level
-0.0315
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

A3B4C4_46_spg6

Decomposition

V4O9 VOF2 V4OF11

Computed at

2023-03-15 10:58:33.291823

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: agm005508480).

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 agm005508480
data_agm005508480
_cell_length_a     3.00232
_cell_length_b     4.78965
_cell_length_c     9.70146
_cell_angle_alpha  88.90076
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       139.48207
_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 0.50000 0.00314 0.13767 1.00000
  V2 V 0.50000 0.52403 0.63009 1.00000
  V3 V 0.00000 0.48464 0.36056 1.00000
  O1 O 0.00000 0.69713 0.53249 1.00000
  O2 O 0.50000 0.69503 0.27326 1.00000
  O3 O 0.50000 0.30589 0.45851 1.00000
  O4 O 0.00000 0.18044 0.22949 1.00000
  F1 F 0.50000 0.75220 0.76990 1.00000
  F2 F 0.00000 0.79763 0.05225 1.00000
  F3 F 0.00000 0.28957 0.69998 1.00000
  F4 F 0.50000 0.24118 0.99631 1.00000
Get direct link