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HEAS Data Platform · Materials Science Database

V2(OF)3

Alexandria ALEX

Alex-ID: agm005244418 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
V2(OF)3
Alex-ID
agm005244418
Elements
3
Sites
24
Space group
P1 (#1)
Crystal system
triclinic
Volume
319.86
ų
Cell a
5.2542
Å
Cell b
5.3871
Å
Cell c
12.9619
Å
α angle
89.62
°
β angle
89.12
°
γ angle
60.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2(OF)3
V
6.00 · 25.0%
O
9.00 · 37.5%
F
9.00 · 37.5%

Energy & Stability

Energy above hull
0.0158
eV/atom
Formation energy
-2.6653
eV/atom
Corrected total energy
-176.0878
eV
Raw total energy
-159.6751
eV

Electronic Structure

Indirect band gap
1.1277
eV
Direct band gap
1.1353
eV
DOS at Fermi level
-0.0135
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

A2B3C3_43_spg1

Decomposition

VOF2 V2O5 VOF3

Computed at

2023-05-10 03:09:08.921947

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: agm005244418).

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 agm005244418
data_agm005244418
_cell_length_a     5.25420
_cell_length_b     5.38706
_cell_length_c     12.96189
_cell_angle_alpha  89.61801
_cell_angle_beta   89.11678
_cell_angle_gamma  60.68546
_cell_volume       319.86334
_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 0.01389 0.01098 0.49199 1.00000
  V2 V 0.02769 0.01373 0.99522 1.00000
  V3 V 0.70676 0.61178 0.16321 1.00000
  V4 V 0.34197 0.33897 0.32563 1.00000
  V5 V 0.65297 0.70200 0.65118 1.00000
  V6 V 0.33523 0.38520 0.83428 1.00000
  O1 O 0.02951 0.46283 0.22444 1.00000
  O2 O 0.75791 0.36190 0.07535 1.00000
  O3 O 0.13053 0.16198 0.40223 1.00000
  O4 O 0.48392 0.48639 0.73940 1.00000
  O5 O 0.51261 0.50339 0.26537 1.00000
  O6 O 0.85860 0.83478 0.60158 1.00000
  O7 O 0.19242 0.16250 0.92994 1.00000
  O8 O 0.38525 0.80107 0.56414 1.00000
  O9 O 0.23068 0.64212 0.92377 1.00000
  F1 F 0.56367 0.97692 0.26000 1.00000
  F2 F 0.89989 0.31965 0.59617 1.00000
  F3 F 0.70610 0.11884 0.89382 1.00000
  F4 F 0.60268 0.20340 0.44666 1.00000
  F5 F 0.96665 0.51473 0.77370 1.00000
  F6 F 0.44524 0.99439 0.74641 1.00000
  F7 F 0.79142 0.84355 0.07170 1.00000
  F8 F 0.28363 0.86981 0.11275 1.00000
  F9 F 0.08077 0.67909 0.41105 1.00000
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