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HEAS Data Platform · Materials Science Database

V4O7F5

Alexandria ALEX

Alex-ID: agm005223652 · Space group: P1 (#1)

Basic Information

Formula
V4O7F5
Alex-ID
agm005223652
Elements
3
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
209.31
ų
Cell a
5.2535
Å
Cell b
5.3681
Å
Cell c
9.0332
Å
α angle
74.13
°
β angle
90.89
°
γ angle
60.29
°

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
0.0193
eV/atom
Formation energy
-2.5628
eV/atom
Corrected total energy
-119.2896
eV
Raw total energy
-107.6456
eV

Electronic Structure

Indirect band gap
1.6144
eV
Direct band gap
1.6526
eV
DOS at Fermi level
0.0000
Total magnetisation
0.9981
μB

Additional Information

Prototype ID

A4B5C7_30_spg1

Decomposition

VOF2 V2O5 VOF3

Computed at

2024-10-09 19:56:37

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: agm005223652).

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 agm005223652
data_agm005223652
_cell_length_a     5.25353
_cell_length_b     5.36809
_cell_length_c     9.03325
_cell_angle_alpha  74.13108
_cell_angle_beta   90.89360
_cell_angle_gamma  60.28688
_cell_volume       209.31190
_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 0.78768 0.45858 0.25269 1.00000
  V2 V 0.48645 0.95708 0.50532 1.00000
  V3 V 0.31074 0.45538 0.75000 1.00000
  V4 V 0.03689 0.97913 0.00458 1.00000
  O1 O 0.92635 0.26446 0.12816 1.00000
  O2 O 0.55181 0.76162 0.38115 1.00000
  O3 O 0.39494 0.76330 0.09538 1.00000
  O4 O 0.40039 0.76067 0.65948 1.00000
  O5 O 0.59511 0.25173 0.90298 1.00000
  O6 O 0.43060 0.26660 0.62221 1.00000
  O7 O 0.08290 0.26425 0.40680 1.00000
  F1 F 0.89442 0.77814 0.58841 1.00000
  F2 F 0.89040 0.76186 0.16196 1.00000
  F3 F 0.57865 0.27036 0.33807 1.00000
  F4 F 0.05113 0.74316 0.87267 1.00000
  F5 F 0.08155 0.26369 0.83015 1.00000
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