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V3(O2F)2

Alexandria ALEX

Alex-ID: agm005246852 · Space group: P1 (#1)

Basic Information

Formula
V3(O2F)2
Alex-ID
agm005246852
Elements
3
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
201.84
ų
Cell a
4.7012
Å
Cell b
5.6359
Å
Cell c
7.6552
Å
α angle
85.78
°
β angle
87.19
°
γ angle
87.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V3(O2F)2
V
6.00 · 33.3%
O
8.00 · 44.4%
F
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0261
eV/atom
Formation energy
-2.6869
eV/atom
Corrected total energy
-148.4243
eV
Raw total energy
-132.7140
eV

Electronic Structure

Indirect band gap
0.7112
eV
Direct band gap
0.8046
eV
DOS at Fermi level
-0.1390
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

A2B3C4_20_spg2

Decomposition

V2O3F VOF

Computed at

2023-05-07 17:35:16.637313

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: agm005246852).

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 agm005246852
data_agm005246852
_cell_length_a     4.70122
_cell_length_b     5.63592
_cell_length_c     7.65524
_cell_angle_alpha  85.77775
_cell_angle_beta   87.18796
_cell_angle_gamma  87.28165
_cell_volume       201.84162
_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 0.49533 0.82855 0.66702 1.00000
  V2 V 0.52098 0.51704 0.00714 1.00000
  V3 V 0.51756 0.18006 0.33675 1.00000
  V4 V 0.99610 0.32549 0.65785 1.00000
  V5 V 0.96607 0.65181 0.32529 1.00000
  V6 V 0.99432 0.99349 0.00464 1.00000
  O1 O 0.80701 0.37213 0.43223 1.00000
  O2 O 0.79938 0.70328 0.10439 1.00000
  O3 O 0.69880 0.21179 0.09771 1.00000
  O4 O 0.69038 0.52393 0.77864 1.00000
  O5 O 0.71328 0.85762 0.43365 1.00000
  O6 O 0.30968 0.12865 0.56913 1.00000
  O7 O 0.29613 0.48534 0.22165 1.00000
  O8 O 0.30311 0.80091 0.90211 1.00000
  F1 F 0.80544 0.02539 0.76642 1.00000
  F2 F 0.19706 0.96902 0.23802 1.00000
  F3 F 0.19315 0.29846 0.89786 1.00000
  F4 F 0.19622 0.62704 0.55951 1.00000
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