V2(OF)3

Alexandria ALEX

Alex-ID: agm005270161 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

V2(OF)3

Alex-ID

agm005270161

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

324.00

Å³

Cell a

5.3241

Cell b

5.2971

Cell c

13.1689

α angle

91.09

β angle

90.12

γ angle

119.23

Composition

Element Composition (atomic fraction)

Composition Info

Formula

V2(OF)3

6.00 · 25.0%

9.00 · 37.5%

Energy & Stability

Energy above hull

0.0235

eV/atom

Formation energy

-2.6576

eV/atom

Corrected total energy

-175.9023

Raw total energy

-159.4897

Electronic Structure

Indirect band gap

1.7372

Direct band gap

1.7469

DOS at Fermi level

0.0000

Total magnetisation

3.0000

μB

Additional Information

Prototype ID

A2B3C3_43_spg1

Decomposition

VOF2 V2O5 VOF3

Computed at

2023-05-10 04:04:24.730325

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: agm005270161).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005270161
data_agm005270161
_cell_length_a     5.32410
_cell_length_b     5.29711
_cell_length_c     13.16888
_cell_angle_alpha  91.08849
_cell_angle_beta   90.11505
_cell_angle_gamma  119.23381
_cell_volume       324.00463
_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 0.01811 0.98665 0.49195 1.00000
  V2 V 0.99890 0.97388 0.99177 1.00000
  V3 V 0.32070 0.62800 0.82099 1.00000
  V4 V 0.68666 0.31852 0.65996 1.00000
  V5 V 0.38114 0.66288 0.33249 1.00000
  V6 V 0.69809 0.35363 0.15110 1.00000
  O1 O 0.00564 0.43846 0.75631 1.00000
  O2 O 0.13309 0.82916 0.90965 1.00000
  O3 O 0.79119 0.15052 0.57570 1.00000
  O4 O 0.45037 0.47802 0.24333 1.00000
  O5 O 0.53316 0.51971 0.76430 1.00000
  O6 O 0.19987 0.85858 0.42618 1.00000
  O7 O 0.85893 0.18537 0.09527 1.00000
  O8 O 0.65632 0.76676 0.41577 1.00000
  O9 O 0.77923 0.63427 0.07453 1.00000
  F1 F 0.44179 0.97283 0.74148 1.00000
  F2 F 0.10656 0.32274 0.40481 1.00000
  F3 F 0.32097 0.09706 0.09366 1.00000
  F4 F 0.22007 0.37870 0.93522 1.00000
  F5 F 0.33971 0.25808 0.58280 1.00000
  F6 F 0.98096 0.55620 0.25203 1.00000
  F7 F 0.52500 0.01329 0.26366 1.00000
  F8 F 0.66054 0.90980 0.91439 1.00000
  F9 F 0.89297 0.70690 0.60266 1.00000

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