V2OF5

Alexandria ALEX

Alex-ID: agm005259368 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

V2OF5

Alex-ID

agm005259368

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

436.32

Å³

Cell a

5.3129

Cell b

5.4530

Cell c

17.5048

α angle

89.20

β angle

98.20

γ angle

119.41

Composition

Element Composition (atomic fraction)

Composition Info

Formula

V2OF5

8.00 · 25.0%

4.00 · 12.5%

20.00 · 62.5%

Energy & Stability

Energy above hull

0.0015

eV/atom

Formation energy

-3.0465

eV/atom

Corrected total energy

-218.6812

Raw total energy

-202.4161

Electronic Structure

Indirect band gap

1.5866

Direct band gap

1.6545

DOS at Fermi level

0.0000

Total magnetisation

12.0000

μB

Additional Information

Prototype ID

AB2C5_2721_spg1

Decomposition

VOF2 V4OF11

Computed at

2024-10-09 12:19:24

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: agm005259368).

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 agm005259368
data_agm005259368
_cell_length_a     5.31286
_cell_length_b     5.45302
_cell_length_c     17.50478
_cell_angle_alpha  89.20422
_cell_angle_beta   98.20106
_cell_angle_gamma  119.41255
_cell_volume       436.32122
_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 0.24698 0.61968 0.87735 1.00000
  V2 V 0.24903 0.12335 0.37500 1.00000
  V3 V 0.50522 0.25385 0.74843 1.00000
  V4 V 0.50459 0.74340 0.24282 1.00000
  V5 V 0.73568 0.84280 0.62801 1.00000
  V6 V 0.74639 0.39029 0.12567 1.00000
  V7 V 0.99940 0.02932 0.99607 1.00000
  V8 V 0.00442 0.47465 0.49352 1.00000
  O1 O 0.04683 0.29618 0.93902 1.00000
  O2 O 0.07780 0.31465 0.42558 1.00000
  O3 O 0.56750 0.56456 0.68136 1.00000
  O4 O 0.57373 0.58888 0.17197 1.00000
  F1 F 0.05706 0.81218 0.91744 1.00000
  F2 F 0.02845 0.78780 0.43153 1.00000
  F3 F 0.46230 0.94422 0.81603 1.00000
  F4 F 0.08212 0.04248 0.70898 1.00000
  F5 F 0.07668 0.54992 0.21219 1.00000
  F6 F 0.57449 0.79383 0.96484 1.00000
  F7 F 0.43586 0.43149 0.83364 1.00000
  F8 F 0.42403 0.92102 0.32926 1.00000
  F9 F 0.42180 0.71608 0.53868 1.00000
  F10 F 0.46886 0.45608 0.31733 1.00000
  F11 F 0.57001 0.06396 0.66548 1.00000
  F12 F 0.57822 0.27874 0.46219 1.00000
  F13 F 0.41808 0.20173 0.03932 1.00000
  F14 F 0.93160 0.68382 0.57570 1.00000
  F15 F 0.92894 0.45617 0.78868 1.00000
  F16 F 0.92023 0.97645 0.28841 1.00000
  F17 F 0.52640 0.06493 0.18650 1.00000
  F18 F 0.95637 0.70614 0.06212 1.00000
  F19 F 0.95325 0.19394 0.57035 1.00000
  F20 F 0.92766 0.17742 0.08649 1.00000

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