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HEAS Data Platform · Materials Science Database

V4O7F5

Alexandria ALEX

Alex-ID: agm005289449 · Space group: P1 (#1)

Basic Information

Formula
V4O7F5
Alex-ID
agm005289449
Elements
3
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
238.07
ų
Cell a
5.7870
Å
Cell b
5.3001
Å
Cell c
14.9451
Å
α angle
90.25
°
β angle
134.60
°
γ angle
118.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V4O7F5
V
4.00 · 25.0%
O
7.00 · 43.8%
F
5.00 · 31.3%

Energy & Stability

Energy above hull
0.2960
eV/atom
Formation energy
-2.2862
eV/atom
Corrected total energy
-114.8636
eV
Raw total energy
-103.2195
eV

Electronic Structure

Indirect band gap
1.2885
eV
Direct band gap
1.3448
eV
DOS at Fermi level
-0.0023
Total magnetisation
4.9999
μB

Additional Information

Prototype ID

A4B5C7_19_spg1

Decomposition

VOF2 V2O5 VOF3

Computed at

2023-05-07 20:41:22.201605

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: agm005289449).

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 agm005289449
data_agm005289449
_cell_length_a     5.78700
_cell_length_b     5.30011
_cell_length_c     14.94515
_cell_angle_alpha  90.25328
_cell_angle_beta   134.60311
_cell_angle_gamma  118.94084
_cell_volume       238.07246
_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 0.84767 0.00001 0.17200 1.00000
  V2 V 0.20896 0.87976 0.79564 1.00000
  V3 V 0.35861 0.94215 0.60556 1.00000
  V4 V 0.06243 0.30202 0.67566 1.00000
  O1 O 0.58045 0.58021 0.05161 1.00000
  O2 O 0.79912 0.48845 0.41112 1.00000
  O3 O 0.41027 0.39258 0.33119 1.00000
  O4 O 0.76343 0.85180 0.67099 1.00000
  O5 O 0.32489 0.78429 0.71774 1.00000
  O6 O 0.95930 0.43430 0.76192 1.00000
  O7 O 0.89486 0.69410 0.20912 1.00000
  F1 F 0.06644 0.11541 0.56249 1.00000
  F2 F 0.54743 0.99522 0.17494 1.00000
  F3 F 0.43346 0.07047 0.49040 1.00000
  F4 F 0.65140 0.08694 0.01409 1.00000
  F5 F 0.59128 0.38229 0.85555 1.00000
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