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HEAS Data Platform · Materials Science Database

V4(OF3)3

Alexandria ALEX

Alex-ID: agm005287052 · Space group: P1 (#1)

Basic Information

Formula
V4(OF3)3
Alex-ID
agm005287052
Elements
3
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
214.71
ų
Cell a
5.3926
Å
Cell b
5.2455
Å
Cell c
9.1947
Å
α angle
74.22
°
β angle
107.70
°
γ angle
118.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V4(OF3)3
V
4.00 · 25.0%
O
3.00 · 18.8%
F
9.00 · 56.3%

Energy & Stability

Energy above hull
0.0029
eV/atom
Formation energy
-2.9606
eV/atom
Corrected total energy
-111.5029
eV
Raw total energy
-102.6680
eV

Electronic Structure

Indirect band gap
1.6257
eV
Direct band gap
1.7544
eV
DOS at Fermi level
0.0000
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

A3B4C9_0_spg1

Decomposition

VOF2 V4OF11

Computed at

2023-05-07 12:48:24.517896

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: agm005287052).

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 agm005287052
data_agm005287052
_cell_length_a     5.39263
_cell_length_b     5.24548
_cell_length_c     9.19475
_cell_angle_alpha  74.22031
_cell_angle_beta   107.70276
_cell_angle_gamma  118.77737
_cell_volume       214.70508
_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 0.74920 0.24978 0.25019 1.00000
  V2 V 0.52170 0.48977 0.49864 1.00000
  V3 V 0.22086 0.74977 0.73976 1.00000
  V4 V 0.98013 0.01266 0.00206 1.00000
  O1 O 0.84671 0.15052 0.08701 1.00000
  O2 O 0.89537 0.70847 0.62731 1.00000
  O3 O 0.64928 0.34824 0.41174 1.00000
  F1 F 0.38164 0.21724 0.11369 1.00000
  F2 F 0.35492 0.67474 0.58677 1.00000
  F3 F 0.93302 0.66684 0.16583 1.00000
  F4 F 0.56381 0.83177 0.33308 1.00000
  F5 F 0.11474 0.28184 0.38985 1.00000
  F6 F 0.16078 0.83082 0.91816 1.00000
  F7 F 0.43217 0.17581 0.67791 1.00000
  F8 F 0.08320 0.32698 0.82611 1.00000
  F9 F 0.61248 0.78474 0.87190 1.00000
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