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V3O5F

Alexandria ALEX

Alex-ID: agm005262105 · Space group: P-1 (#2)

Basic Information

Formula
V3O5F
Alex-ID
agm005262105
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
194.81
ų
Cell a
4.6098
Å
Cell b
5.5223
Å
Cell c
7.6774
Å
α angle
86.17
°
β angle
88.47
°
γ angle
87.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V3O5F
V
6.00 · 33.3%
O
10.00 · 55.6%
F
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0221
eV/atom
Formation energy
-2.5715
eV/atom
Corrected total energy
-153.4217
eV
Raw total energy
-136.3068
eV

Electronic Structure

Indirect band gap
0.3805
eV
Direct band gap
0.4959
eV
DOS at Fermi level
0.1510
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

AB3C5_10_spg1

Decomposition

V3O5F

Computed at

2023-05-07 19:11:10.705503

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: agm005262105).

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 agm005262105
data_agm005262105
_cell_length_a     4.60975
_cell_length_b     5.52234
_cell_length_c     7.67737
_cell_angle_alpha  86.16696
_cell_angle_beta   88.46872
_cell_angle_gamma  87.89400
_cell_volume       194.81329
_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 0.53531 0.68687 0.34562 1.00000
  V2 V 0.46469 0.31313 0.65438 1.00000
  V3 V 0.50000 0.00000 0.00000 1.00000
  V4 V 0.98664 0.15397 0.32280 1.00000
  V5 V 0.00000 0.50000 0.00000 1.00000
  V6 V 0.01336 0.84603 0.67720 1.00000
  O1 O 0.81024 0.19852 0.10461 1.00000
  O2 O 0.80061 0.87092 0.43592 1.00000
  O3 O 0.70566 0.03645 0.75526 1.00000
  O4 O 0.70447 0.37049 0.43427 1.00000
  O5 O 0.68462 0.69692 0.11044 1.00000
  O6 O 0.29434 0.96355 0.24474 1.00000
  O7 O 0.31538 0.30308 0.88956 1.00000
  O8 O 0.29553 0.62951 0.56573 1.00000
  O9 O 0.18976 0.80148 0.89539 1.00000
  O10 O 0.19939 0.12908 0.56408 1.00000
  F1 F 0.79562 0.53779 0.76070 1.00000
  F2 F 0.20438 0.46221 0.23930 1.00000
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