V2OF5

Alexandria ALEX

Alex-ID: agm005272846 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

V2OF5

Alex-ID

agm005272846

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

326.46

Å³

Cell a

5.2804

Cell b

5.4425

Cell c

13.0157

α angle

91.00

β angle

90.72

γ angle

119.17

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

0.0020

eV/atom

Formation energy

-3.0460

eV/atom

Corrected total energy

-163.9992

Raw total energy

-151.8003

Electronic Structure

Indirect band gap

1.4992

Direct band gap

1.5493

DOS at Fermi level

-0.0002

Total magnetisation

9.0000

μB

Additional Information

Prototype ID

AB2C5_109_spg144

Decomposition

VOF2 V4OF11

Computed at

2023-05-10 05:43:03.280829

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: agm005272846).

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 agm005272846
data_agm005272846
_cell_length_a     5.28043
_cell_length_b     5.44246
_cell_length_c     13.01571
_cell_angle_alpha  91.00327
_cell_angle_beta   90.71729
_cell_angle_gamma  119.17409
_cell_volume       326.45601
_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 0.66253 0.33698 0.33148 1.00000
  V2 V 0.68779 0.36073 0.83815 1.00000
  V3 V 0.34670 0.64870 0.16963 1.00000
  V4 V 0.32781 0.68493 0.65970 1.00000
  V5 V 0.00535 0.99993 0.50327 1.00000
  V6 V 0.99875 0.98848 0.99824 1.00000
  O1 O 0.89683 0.65393 0.90911 1.00000
  O2 O 0.51170 0.48365 0.22445 1.00000
  O3 O 0.20589 0.81567 0.56660 1.00000
  F1 F 0.86913 0.14076 0.88543 1.00000
  F2 F 0.93892 0.45671 0.71824 1.00000
  F3 F 0.80483 0.19631 0.44553 1.00000
  F4 F 0.73569 0.66235 0.42228 1.00000
  F5 F 0.73540 0.87304 0.61956 1.00000
  F6 F 0.39462 0.19207 0.94565 1.00000
  F7 F 0.59803 0.79337 0.05079 1.00000
  F8 F 0.45705 0.50959 0.77025 1.00000
  F9 F 0.26821 0.12390 0.38535 1.00000
  F10 F 0.59247 0.01028 0.24346 1.00000
  F11 F 0.27143 0.35017 0.57896 1.00000
  F12 F 0.42203 0.99330 0.75931 1.00000
  F13 F 0.07104 0.32931 0.08372 1.00000
  F14 F 0.05857 0.54848 0.27953 1.00000
  F15 F 0.13924 0.84735 0.11128 1.00000

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