V3OF11

Alexandria ALEX

Alex-ID: agm005266375 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

V3OF11

Alex-ID

agm005266375

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

425.02

Å³

Cell a

5.2246

Cell b

5.4984

Cell c

15.0294

α angle

100.12

β angle

89.93

γ angle

90.23

Composition

Element Composition (atomic fraction)

Composition Info

Formula

V3OF11

6.00 · 20.0%

2.00 · 6.7%

22.00 · 73.3%

Energy & Stability

Energy above hull

0.0359

eV/atom

Formation energy

-2.8894

eV/atom

Corrected total energy

-182.5631

Raw total energy

-171.0665

Electronic Structure

Indirect band gap

1.8268

Direct band gap

1.8268

DOS at Fermi level

0.0000

Total magnetisation

4.0000

μB

Additional Information

Prototype ID

AB3C11_3_spg1

Decomposition

VF4 VOF3

Computed at

2023-05-15 11:57:14.539367

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: agm005266375).

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 agm005266375
data_agm005266375
_cell_length_a     5.22457
_cell_length_b     5.49842
_cell_length_c     15.02944
_cell_angle_alpha  100.12395
_cell_angle_beta   89.93408
_cell_angle_gamma  90.23436
_cell_volume       425.02306
_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 0.95941 0.99850 0.99656 1.00000
  V2 V 0.48955 0.84861 0.66506 1.00000
  V3 V 0.00988 0.66584 0.33309 1.00000
  V4 V 0.46559 0.49990 0.00091 1.00000
  V5 V 0.97185 0.37675 0.66972 1.00000
  V6 V 0.51003 0.16580 0.33289 1.00000
  O1 O 0.91325 0.94425 0.88886 1.00000
  O2 O 0.78888 0.62308 0.69103 1.00000
  F1 F 0.81000 0.97216 0.35861 1.00000
  F2 F 0.69431 0.80518 0.03307 1.00000
  F3 F 0.30992 0.85843 0.30672 1.00000
  F4 F 0.60525 0.79078 0.55288 1.00000
  F5 F 0.91707 0.62353 0.21850 1.00000
  F6 F 0.42028 0.87119 0.78149 1.00000
  F7 F 0.10416 0.70477 0.44748 1.00000
  F8 F 0.40163 0.53938 0.11718 1.00000
  F9 F 0.71029 0.47424 0.35980 1.00000
  F10 F 0.76509 0.28455 0.03116 1.00000
  F11 F 0.18430 0.68692 0.97120 1.00000
  F12 F 0.27703 0.54259 0.63885 1.00000
  F13 F 0.21109 0.35811 0.30757 1.00000
  F14 F 0.60940 0.46568 0.89291 1.00000
  F15 F 0.91744 0.27657 0.55298 1.00000
  F16 F 0.60848 0.12903 0.21903 1.00000
  F17 F 0.10679 0.36936 0.77738 1.00000
  F18 F 0.42030 0.20387 0.44776 1.00000
  F19 F 0.13535 0.02674 0.10323 1.00000
  F20 F 0.71235 0.14454 0.69410 1.00000
  F21 F 0.25954 0.21157 0.96935 1.00000
  F22 F 0.21147 0.03806 0.64065 1.00000

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