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HEAS Data Platform · Materials Science Database

V4O5F7

Alexandria ALEX

Alex-ID: agm005273385 · Space group: P1 (#1)

Basic Information

Formula
V4O5F7
Alex-ID
agm005273385
Elements
3
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
216.40
ų
Cell a
5.2897
Å
Cell b
5.3923
Å
Cell c
9.1994
Å
α angle
74.17
°
β angle
73.79
°
γ angle
60.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V4O5F7
V
4.00 · 25.0%
O
5.00 · 31.3%
F
7.00 · 43.8%

Energy & Stability

Energy above hull
0.0162
eV/atom
Formation energy
-2.7639
eV/atom
Corrected total energy
-115.4314
eV
Raw total energy
-105.1919
eV

Electronic Structure

Indirect band gap
1.5413
eV
Direct band gap
1.5870
eV
DOS at Fermi level
-0.0001
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

A4B5C7_3_spg1

Decomposition

VOF2 V2O5 VOF3

Computed at

2023-05-07 11:34:58.877352

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: agm005273385).

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 agm005273385
data_agm005273385
_cell_length_a     5.28969
_cell_length_b     5.39227
_cell_length_c     9.19944
_cell_angle_alpha  74.16637
_cell_angle_beta   73.79092
_cell_angle_gamma  60.49556
_cell_volume       216.39696
_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 0.78809 0.73137 0.74099 1.00000
  V2 V 0.53179 0.50722 0.49405 1.00000
  V3 V 0.23258 0.24917 0.23972 1.00000
  V4 V 0.99618 0.98956 0.99294 1.00000
  O1 O 0.87116 0.86101 0.89484 1.00000
  O2 O 0.83033 0.42342 0.35185 1.00000
  O3 O 0.13327 0.58280 0.64711 1.00000
  O4 O 0.15142 0.15169 0.10679 1.00000
  O5 O 0.61951 0.63664 0.60933 1.00000
  F1 F 0.34325 0.35317 0.39764 1.00000
  F2 F 0.35831 0.93410 0.84578 1.00000
  F3 F 0.79477 0.39435 0.89332 1.00000
  F4 F 0.67603 0.12113 0.61092 1.00000
  F5 F 0.29131 0.87990 0.38758 1.00000
  F6 F 0.21493 0.61728 0.11924 1.00000
  F7 F 0.66707 0.06718 0.16789 1.00000
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