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V3O5F

Alexandria ALEX

Alex-ID: agm005279472 · Space group: P1 (#1)

Basic Information

Formula
V3O5F
Alex-ID
agm005279472
Elements
3
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
194.49
ų
Cell a
4.6644
Å
Cell b
5.5547
Å
Cell c
7.5414
Å
α angle
84.89
°
β angle
88.20
°
γ angle
88.77
°

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
0.0247
eV/atom
Formation energy
-2.5689
eV/atom
Corrected total energy
-153.3742
eV
Raw total energy
-136.2593
eV

Electronic Structure

Indirect band gap
0.5272
eV
Direct band gap
0.6265
eV
DOS at Fermi level
-0.1625
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

AB3C5_10_spg1

Decomposition

V3O5F

Computed at

2023-05-07 18:26:15.176662

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: agm005279472).

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 agm005279472
data_agm005279472
_cell_length_a     4.66441
_cell_length_b     5.55475
_cell_length_c     7.54137
_cell_angle_alpha  84.88514
_cell_angle_beta   88.19691
_cell_angle_gamma  88.76530
_cell_volume       194.48515
_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 0.51579 0.83734 0.67041 1.00000
  V2 V 0.49371 0.50420 0.99752 1.00000
  V3 V 0.52398 0.18279 0.33937 1.00000
  V4 V 0.00034 0.31995 0.67384 1.00000
  V5 V 0.97127 0.65777 0.32101 1.00000
  V6 V 0.99681 0.00407 0.98403 1.00000
  O1 O 0.80616 0.37667 0.43657 1.00000
  O2 O 0.80214 0.70839 0.09765 1.00000
  O3 O 0.79945 0.01852 0.77121 1.00000
  O4 O 0.68989 0.20138 0.11063 1.00000
  O5 O 0.68957 0.51604 0.78047 1.00000
  O6 O 0.71699 0.87031 0.42552 1.00000
  O7 O 0.31013 0.13858 0.55215 1.00000
  O8 O 0.30208 0.47868 0.23445 1.00000
  O9 O 0.29059 0.79396 0.90196 1.00000
  O10 O 0.19538 0.28767 0.91045 1.00000
  F1 F 0.19727 0.96782 0.22814 1.00000
  F2 F 0.19844 0.63584 0.56461 1.00000
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