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V2O3F

Alexandria ALEX

Alex-ID: agm005233418 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
V2O3F
Alex-ID
agm005233418
Elements
3
Sites
24
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
261.88
ų
Cell a
5.5837
Å
Cell b
5.5346
Å
Cell c
9.7668
Å
α angle
101.05
°
β angle
99.42
°
γ angle
113.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2O3F
V
8.00 · 33.3%
O
12.00 · 50.0%
F
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0616
eV/atom
Formation energy
-2.5943
eV/atom
Corrected total energy
-200.3931
eV
Raw total energy
-178.5097
eV

Electronic Structure

Indirect band gap
0.3541
eV
Direct band gap
0.4602
eV
DOS at Fermi level
0.0634
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

AB2C3_6275_spg12

Decomposition

V2O3F

Computed at

2024-10-10 23:00:45

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: agm005233418).

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 agm005233418
data_agm005233418
_cell_length_a     5.58371
_cell_length_b     5.53459
_cell_length_c     9.76680
_cell_angle_alpha  101.05001
_cell_angle_beta   99.41821
_cell_angle_gamma  113.47629
_cell_volume       261.87886
_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 0.77102 0.26423 0.99642 1.00000
  V2 V 0.00000 0.50000 0.50000 1.00000
  V3 V 0.12776 0.12356 0.75273 1.00000
  V4 V 0.87224 0.87644 0.24727 1.00000
  V5 V 0.38287 0.37868 0.25279 1.00000
  V6 V 0.22898 0.73577 0.00358 1.00000
  V7 V 0.50000 0.00000 0.50000 1.00000
  V8 V 0.61713 0.62132 0.74721 1.00000
  O1 O 0.93584 0.74942 0.65227 1.00000
  O2 O 0.83007 0.02437 0.84885 1.00000
  O3 O 0.06416 0.25058 0.34773 1.00000
  O4 O 0.58470 0.77996 0.34899 1.00000
  O5 O 0.39878 0.69393 0.60050 1.00000
  O6 O 0.60122 0.30607 0.39950 1.00000
  O7 O 0.84048 0.55174 0.89287 1.00000
  O8 O 0.68819 0.49696 0.15328 1.00000
  O9 O 0.16993 0.97563 0.15115 1.00000
  O10 O 0.41530 0.22004 0.65101 1.00000
  O11 O 0.31181 0.50304 0.84672 1.00000
  O12 O 0.15952 0.44826 0.10713 1.00000
  F1 F 0.09925 0.79288 0.39375 1.00000
  F2 F 0.64553 0.95336 0.09789 1.00000
  F3 F 0.90075 0.20712 0.60625 1.00000
  F4 F 0.35447 0.04664 0.90211 1.00000
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