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V4(OF3)3

Alexandria ALEX

Alex-ID: agm005280023 · Space group: P1 (#1)

Basic Information

Formula
V4(OF3)3
Alex-ID
agm005280023
Elements
3
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
228.76
ų
Cell a
6.0156
Å
Cell b
5.3870
Å
Cell c
8.9987
Å
α angle
110.49
°
β angle
87.07
°
γ angle
121.84
°

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
0.2100
eV/atom
Formation energy
-2.7535
eV/atom
Corrected total energy
-108.1906
eV
Raw total energy
-99.3558
eV

Electronic Structure

Indirect band gap
1.4929
eV
Direct band gap
1.5149
eV
DOS at Fermi level
-0.0002
Total magnetisation
6.9999
μB

Additional Information

Prototype ID

A3B4C9_55_spg1

Decomposition

VOF2 V4OF11

Computed at

2023-05-07 16:45:07.754218

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: agm005280023).

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 agm005280023
data_agm005280023
_cell_length_a     6.01559
_cell_length_b     5.38701
_cell_length_c     8.99867
_cell_angle_alpha  110.49036
_cell_angle_beta   87.07392
_cell_angle_gamma  121.83979
_cell_volume       228.76285
_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 0.18840 0.90518 0.65991 1.00000
  V2 V 0.50259 0.55497 0.51946 1.00000
  V3 V 0.24863 0.00050 0.07229 1.00000
  V4 V 0.82810 0.24771 0.96411 1.00000
  O1 O 0.00657 0.61420 0.88205 1.00000
  O2 O 0.41156 0.27865 0.59402 1.00000
  O3 O 0.00620 0.55090 0.71483 1.00000
  F1 F 0.24807 0.62505 0.46117 1.00000
  F2 F 0.05640 0.13168 0.82302 1.00000
  F3 F 0.53895 0.92328 0.04653 1.00000
  F4 F 0.55776 0.91805 0.72035 1.00000
  F5 F 0.51579 0.30014 0.97102 1.00000
  F6 F 0.46590 0.32717 0.29481 1.00000
  F7 F 0.01864 0.66380 0.15560 1.00000
  F8 F 0.03410 0.17910 0.10657 1.00000
  F9 F 0.87234 0.77964 0.51425 1.00000
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