V2OF5

Alexandria ALEX

Alex-ID: agm005227873 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

V2OF5

Alex-ID

agm005227873

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

293.05

Å³

Cell a

4.6322

Cell b

8.4944

Cell c

8.5441

α angle

119.33

β angle

90.33

γ angle

90.53

Composition

Element Composition (atomic fraction)

Composition Info

Formula

V2OF5

6.00 · 25.0%

3.00 · 12.5%

15.00 · 62.5%

Energy & Stability

Energy above hull

0.0404

eV/atom

Formation energy

-3.0076

eV/atom

Corrected total energy

-163.0768

Raw total energy

-150.8779

Electronic Structure

Indirect band gap

1.6658

Direct band gap

1.7050

DOS at Fermi level

0.0000

Total magnetisation

9.0000

μB

Additional Information

Prototype ID

AB2C5_7_spg1

Decomposition

VOF2 V4OF11

Computed at

2023-05-10 04:14:06.122518

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: agm005227873).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005227873
data_agm005227873
_cell_length_a     4.63219
_cell_length_b     8.49441
_cell_length_c     8.54407
_cell_angle_alpha  119.33291
_cell_angle_beta   90.32828
_cell_angle_gamma  90.53067
_cell_volume       293.05316
_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 0.99844 0.33218 0.99354 1.00000
  V2 V 0.52000 0.02124 0.67553 1.00000
  V3 V 0.98351 0.66208 0.64768 1.00000
  V4 V 0.50576 0.34133 0.33836 1.00000
  V5 V 0.99343 0.99134 0.32276 1.00000
  V6 V 0.51703 0.68356 0.00120 1.00000
  O1 O 0.74079 0.20335 0.78174 1.00000
  O2 O 0.76864 0.55333 0.46451 1.00000
  O3 O 0.73222 0.86794 0.11167 1.00000
  F1 F 0.25127 0.11759 0.88312 1.00000
  F2 F 0.25517 0.46142 0.91087 1.00000
  F3 F 0.24776 0.09200 0.54901 1.00000
  F4 F 0.24031 0.75261 0.87251 1.00000
  F5 F 0.75253 0.56741 0.78261 1.00000
  F6 F 0.74859 0.20913 0.42597 1.00000
  F7 F 0.74808 0.88164 0.76547 1.00000
  F8 F 0.25441 0.45277 0.55057 1.00000
  F9 F 0.25931 0.79466 0.58265 1.00000
  F10 F 0.24247 0.12056 0.23898 1.00000
  F11 F 0.74321 0.90082 0.45192 1.00000
  F12 F 0.75118 0.24099 0.12257 1.00000
  F13 F 0.25590 0.42984 0.21403 1.00000
  F14 F 0.24543 0.78040 0.21131 1.00000
  F15 F 0.74327 0.54609 0.09261 1.00000

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