V2OF5

Alexandria ALEX

Alex-ID: agm005260077 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

V2OF5

Alex-ID

agm005260077

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

436.65

Å³

Cell a

5.3156

Cell b

5.4440

Cell c

17.5247

α angle

82.59

β angle

81.40

γ angle

60.77

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

0.0012

eV/atom

Formation energy

-3.0468

eV/atom

Corrected total energy

-218.6914

Raw total energy

-202.4263

Electronic Structure

Indirect band gap

1.6727

Direct band gap

1.7720

DOS at Fermi level

0.0000

Total magnetisation

12.0000

μB

Additional Information

Prototype ID

AB2C5_2720_spg1

Decomposition

VOF2 V4OF11

Computed at

2024-10-09 11:11:46

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: agm005260077).

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 agm005260077
data_agm005260077
_cell_length_a     5.31555
_cell_length_b     5.44396
_cell_length_c     17.52471
_cell_angle_alpha  82.59170
_cell_angle_beta   81.40154
_cell_angle_gamma  60.76969
_cell_volume       436.65458
_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 0.60427 0.64988 0.11872 1.00000
  V2 V 0.12906 0.10740 0.62446 1.00000
  V3 V 0.23617 0.28380 0.25331 1.00000
  V4 V 0.74074 0.73045 0.75745 1.00000
  V5 V 0.87479 0.87529 0.37364 1.00000
  V6 V 0.38427 0.37642 0.87456 1.00000
  V7 V 0.00937 0.00226 0.00141 1.00000
  V8 V 0.49376 0.51628 0.50474 1.00000
  O1 O 0.38545 0.78014 0.56331 1.00000
  O2 O 0.38075 0.80308 0.04842 1.00000
  O3 O 0.12435 0.55996 0.30716 1.00000
  O4 O 0.60001 0.57918 0.82793 1.00000
  F1 F 0.84207 0.83990 0.08782 1.00000
  F2 F 0.90325 0.32989 0.05984 1.00000
  F3 F 0.36821 0.93670 0.19327 1.00000
  F4 F 0.62355 0.05912 0.28964 1.00000
  F5 F 0.35727 0.29612 0.58058 1.00000
  F6 F 0.13865 0.53789 0.78816 1.00000
  F7 F 0.42262 0.41369 0.16391 1.00000
  F8 F 0.90292 0.92268 0.67201 1.00000
  F9 F 0.12150 0.68996 0.45891 1.00000
  F10 F 0.85427 0.45350 0.68131 1.00000
  F11 F 0.09339 0.07786 0.33326 1.00000
  F12 F 0.88568 0.27937 0.53771 1.00000
  F13 F 0.61703 0.21281 0.96158 1.00000
  F14 F 0.65182 0.67520 0.41563 1.00000
  F15 F 0.87785 0.44548 0.20243 1.00000
  F16 F 0.37077 0.96673 0.71123 1.00000
  F17 F 0.66508 0.05261 0.81446 1.00000
  F18 F 0.10022 0.68848 0.93806 1.00000
  F19 F 0.60727 0.20022 0.43707 1.00000
  F20 F 0.16607 0.16312 0.91366 1.00000

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