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HEAS Data Platform · Materials Science Database

V3O5F3

Alexandria ALEX

Alex-ID: agm005284223 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula
V3O5F3
Alex-ID
agm005284223
Elements
3
Sites
22
Space group
Cc (#9)
Crystal system
monoclinic
Volume
261.94
ų
Cell a
7.3161
Å
Cell b
7.3161
Å
Cell c
5.0175
Å
α angle
89.20
°
β angle
89.20
°
γ angle
102.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V3O5F3
V
6.00 · 27.3%
O
10.00 · 45.5%
F
6.00 · 27.3%

Energy & Stability

Energy above hull
0.0606
eV/atom
Formation energy
-2.5817
eV/atom
Corrected total energy
-169.6141
eV
Raw total energy
-152.4992
eV

Electronic Structure

Indirect band gap
1.0559
eV
Direct band gap
1.0559
eV
DOS at Fermi level
-0.0049
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

A3B3C5_37_spg9

Decomposition

V4O9 VOF2 V2O5

Computed at

2023-05-09 04:38:08.434993

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: agm005284223).

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 agm005284223
data_agm005284223
_cell_length_a     7.31609
_cell_length_b     7.31609
_cell_length_c     5.01752
_cell_angle_alpha  89.20109
_cell_angle_beta   89.20109
_cell_angle_gamma  102.69206
_cell_volume       261.93546
_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 0.65341 0.84095 0.71951 1.00000
  V2 V 0.33287 0.66826 0.23890 1.00000
  V3 V 0.84095 0.65341 0.21951 1.00000
  V4 V 0.15580 0.32830 0.79189 1.00000
  V5 V 0.66826 0.33287 0.73890 1.00000
  V6 V 0.32830 0.15580 0.29189 1.00000
  O1 O 0.32017 0.92959 0.36684 1.00000
  O2 O 0.45507 0.79098 0.91784 1.00000
  O3 O 0.06897 0.67600 0.13197 1.00000
  O4 O 0.56575 0.71102 0.41278 1.00000
  O5 O 0.71102 0.56575 0.91278 1.00000
  O6 O 0.29836 0.43487 0.10226 1.00000
  O7 O 0.79098 0.45507 0.41784 1.00000
  O8 O 0.43487 0.29836 0.60226 1.00000
  O9 O 0.92959 0.32017 0.86684 1.00000
  O10 O 0.67600 0.06897 0.63197 1.00000
  F1 F 0.81604 0.89570 0.02872 1.00000
  F2 F 0.89570 0.81604 0.52872 1.00000
  F3 F 0.21300 0.56296 0.58587 1.00000
  F4 F 0.09677 0.18989 0.45581 1.00000
  F5 F 0.56296 0.21300 0.08587 1.00000
  F6 F 0.18989 0.09677 0.95581 1.00000
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