V3OF11

Alexandria ALEX

Alex-ID: agm005277724 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

V3OF11

Alex-ID

agm005277724

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

425.90

Å³

Cell a

5.2254

Cell b

5.4971

Cell c

15.0583

α angle

100.05

β angle

89.84

γ angle

90.25

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

1.8177

Direct band gap

1.8177

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 12:15:49.481602

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: agm005277724).

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 agm005277724
data_agm005277724
_cell_length_a     5.22542
_cell_length_b     5.49711
_cell_length_c     15.05829
_cell_angle_alpha  100.05001
_cell_angle_beta   89.84412
_cell_angle_gamma  90.24714
_cell_volume       425.90335
_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 0.95038 0.00535 0.00276 1.00000
  V2 V 0.54422 0.12239 0.33065 1.00000
  V3 V 0.00306 0.33374 0.66717 1.00000
  V4 V 0.45684 0.50384 0.99849 1.00000
  V5 V 0.02635 0.65063 0.33544 1.00000
  V6 V 0.50314 0.83380 0.66723 1.00000
  O1 O 0.90485 0.04933 0.11027 1.00000
  O2 O 0.72730 0.87613 0.30898 1.00000
  F1 F 0.80266 0.02675 0.64025 1.00000
  F2 F 0.68578 0.19691 0.96740 1.00000
  F3 F 0.30188 0.14047 0.69255 1.00000
  F4 F 0.59984 0.22216 0.44704 1.00000
  F5 F 0.90798 0.37112 0.78132 1.00000
  F6 F 0.41109 0.13113 0.22306 1.00000
  F7 F 0.09618 0.29718 0.55286 1.00000
  F8 F 0.39351 0.45794 0.88237 1.00000
  F9 F 0.80306 0.35622 0.30649 1.00000
  F10 F 0.70404 0.52696 0.64165 1.00000
  F11 F 0.75656 0.71666 0.96739 1.00000
  F12 F 0.17264 0.31535 0.02819 1.00000
  F13 F 0.30349 0.46047 0.36009 1.00000
  F14 F 0.20411 0.64125 0.69377 1.00000
  F15 F 0.59858 0.53543 0.10637 1.00000
  F16 F 0.91054 0.71040 0.44742 1.00000
  F17 F 0.60005 0.87492 0.78099 1.00000
  F18 F 0.09871 0.62968 0.21954 1.00000
  F19 F 0.41156 0.79407 0.55282 1.00000
  F20 F 0.12809 0.97177 0.89638 1.00000
  F21 F 0.25385 0.79100 0.02948 1.00000
  F22 F 0.23964 0.95693 0.36162 1.00000

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