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V2OF5

Alexandria ALEX

Alex-ID: agm005229359 · Space group: Pc (#7)

Basic Information

Formula
V2OF5
Alex-ID
agm005229359
Elements
3
Sites
16
Space group
Pc (#7)
Crystal system
monoclinic
Volume
210.33
ų
Cell a
4.9195
Å
Cell b
4.9192
Å
Cell c
9.9735
Å
α angle
60.63
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2OF5
V
4.00 · 25.0%
O
2.00 · 12.5%
F
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0394
eV/atom
Formation energy
-3.0086
eV/atom
Corrected total energy
-108.7338
eV
Raw total energy
-100.6012
eV

Electronic Structure

Indirect band gap
1.7300
eV
Direct band gap
1.7615
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

AB2C5_386_spg7

Decomposition

VOF2 V4OF11

Computed at

2023-05-07 10:53:06.577508

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: agm005229359).

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 agm005229359
data_agm005229359
_cell_length_a     4.91945
_cell_length_b     4.91917
_cell_length_c     9.97347
_cell_angle_alpha  60.62690
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       210.32671
_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 0.23504 0.66451 0.82349 1.00000
  V2 V 0.76068 0.32261 0.68999 1.00000
  V3 V 0.76496 0.66451 0.32349 1.00000
  V4 V 0.23932 0.32261 0.18999 1.00000
  O1 O 0.95254 0.39679 0.80918 1.00000
  O2 O 0.04746 0.39679 0.30918 1.00000
  F1 F 0.53105 0.96945 0.81423 1.00000
  F2 F 0.46081 0.60305 0.67789 1.00000
  F3 F 0.02950 0.03621 0.67724 1.00000
  F4 F 0.58045 0.32751 0.50456 1.00000
  F5 F 0.92779 0.67913 0.50147 1.00000
  F6 F 0.46895 0.96945 0.31423 1.00000
  F7 F 0.97050 0.03621 0.17724 1.00000
  F8 F 0.53919 0.60305 0.17789 1.00000
  F9 F 0.41955 0.32751 0.00456 1.00000
  F10 F 0.07221 0.67913 0.00147 1.00000
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