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HEAS Data Platform · Materials Science Database

V2O3F

Alexandria ALEX

Alex-ID: agm005283351 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
V2O3F
Alex-ID
agm005283351
Elements
3
Sites
24
Space group
C2 (#5)
Crystal system
monoclinic
Volume
265.36
ų
Cell a
5.5792
Å
Cell b
5.5792
Å
Cell c
8.8229
Å
α angle
87.41
°
β angle
87.41
°
γ angle
75.43
°

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
0.0034
eV/atom
Formation energy
-2.6526
eV/atom
Corrected total energy
-201.7911
eV
Raw total energy
-179.9076
eV

Electronic Structure

Indirect band gap
1.1838
eV
Direct band gap
1.2186
eV
DOS at Fermi level
-0.0089
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

AB2C3_108_spg12

Decomposition

V2O3F

Computed at

2023-05-09 23:15:35.477244

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: agm005283351).

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 agm005283351
data_agm005283351
_cell_length_a     5.57916
_cell_length_b     5.57916
_cell_length_c     8.82294
_cell_angle_alpha  87.40718
_cell_angle_beta   87.40718
_cell_angle_gamma  75.42607
_cell_volume       265.36029
_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 0.36975 0.38029 0.12519 1.00000
  V2 V 0.11813 0.13180 0.37490 1.00000
  V3 V 0.78699 0.71378 0.24937 1.00000
  V4 V 0.53585 0.46415 0.50000 1.00000
  V5 V 0.28622 0.21301 0.75063 1.00000
  V6 V 0.86820 0.88187 0.62510 1.00000
  V7 V 0.61971 0.63025 0.87481 1.00000
  V8 V 0.95360 0.04640 0.00000 1.00000
  O1 O 0.04924 0.44896 0.24960 1.00000
  O2 O 0.02772 0.02904 0.77921 1.00000
  O3 O 0.77404 0.78392 0.02846 1.00000
  O4 O 0.27809 0.27764 0.52883 1.00000
  O5 O 0.52512 0.53305 0.27848 1.00000
  O6 O 0.97096 0.97228 0.22079 1.00000
  O7 O 0.21608 0.22596 0.97154 1.00000
  O8 O 0.72236 0.72191 0.47117 1.00000
  O9 O 0.46695 0.47488 0.72152 1.00000
  O10 O 0.79869 0.20131 0.50000 1.00000
  O11 O 0.55104 0.95076 0.75040 1.00000
  O12 O 0.69068 0.30932 0.00000 1.00000
  F1 F 0.19919 0.80081 0.50000 1.00000
  F2 F 0.45075 0.05140 0.25085 1.00000
  F3 F 0.29205 0.70795 0.00000 1.00000
  F4 F 0.94860 0.54925 0.74915 1.00000
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