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VOF3

Alexandria ALEX

Alex-ID: agm005226915 · Space group: P1 (#1)

Basic Information

Formula
VOF3
Alex-ID
agm005226915
Elements
3
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
298.30
ų
Cell a
5.5823
Å
Cell b
5.7149
Å
Cell c
9.3850
Å
α angle
89.99
°
β angle
89.89
°
γ angle
85.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VOF3
V
4.00 · 20.0%
O
4.00 · 20.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0222
eV/atom
Formation energy
-2.7116
eV/atom
Corrected total energy
-127.5861
eV
Raw total energy
-118.0490
eV

Electronic Structure

Indirect band gap
3.0742
eV
Direct band gap
3.1143
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_9703_spg1

Decomposition

VOF3

Computed at

2023-05-08 17:48:46.719631

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: agm005226915).

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 agm005226915
data_agm005226915
_cell_length_a     5.58225
_cell_length_b     5.71492
_cell_length_c     9.38503
_cell_angle_alpha  89.99158
_cell_angle_beta   89.89173
_cell_angle_gamma  85.07644
_cell_volume       298.29714
_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 0.08860 0.05245 0.00553 1.00000
  V2 V 0.57120 0.48606 0.99222 1.00000
  V3 V 0.43817 0.94735 0.50568 1.00000
  V4 V 0.93827 0.44737 0.49495 1.00000
  O1 O 0.29256 0.24055 0.01675 1.00000
  O2 O 0.74742 0.25625 0.47209 1.00000
  O3 O 0.24603 0.75741 0.52858 1.00000
  O4 O 0.79336 0.27988 0.96521 1.00000
  F1 F 0.25581 0.76980 0.03634 1.00000
  F2 F 0.43143 0.01358 0.32148 1.00000
  F3 F 0.54400 0.48418 0.17997 1.00000
  F4 F 0.05661 0.49992 0.32383 1.00000
  F5 F 0.94761 0.03897 0.17455 1.00000
  F6 F 0.22290 0.23457 0.53366 1.00000
  F7 F 0.72194 0.73335 0.46673 1.00000
  F8 F 0.05810 0.98977 0.82215 1.00000
  F9 F 0.92880 0.51419 0.67915 1.00000
  F10 F 0.43003 0.51466 0.82351 1.00000
  F11 F 0.55698 0.99866 0.67667 1.00000
  F12 F 0.73018 0.74103 0.98095 1.00000
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