V3OF11

Alexandria ALEX

Alex-ID: agm005222183 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

V3OF11

Alex-ID

agm005222183

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

425.34

Å³

Cell a

5.2284

Cell b

5.5004

Cell c

15.0218

α angle

79.93

β angle

89.89

γ angle

89.76

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

0.0357

eV/atom

Formation energy

-2.8896

eV/atom

Corrected total energy

-182.5689

Raw total energy

-171.0723

Electronic Structure

Indirect band gap

1.8285

Direct band gap

1.8801

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 12:06:41.631898

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: agm005222183).

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 agm005222183
data_agm005222183
_cell_length_a     5.22836
_cell_length_b     5.50038
_cell_length_c     15.02185
_cell_angle_alpha  79.92751
_cell_angle_beta   89.88946
_cell_angle_gamma  89.75532
_cell_volume       425.33560
_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 0.03491 0.99805 0.00211 1.00000
  V2 V 0.50953 0.84755 0.33389 1.00000
  V3 V 0.99040 0.66492 0.66530 1.00000
  V4 V 0.54146 0.49964 0.99792 1.00000
  V5 V 0.02824 0.37606 0.32886 1.00000
  V6 V 0.49043 0.16499 0.66535 1.00000
  O1 O 0.58568 0.54378 0.89015 1.00000
  O2 O 0.21477 0.61955 0.30657 1.00000
  F1 F 0.18788 0.97309 0.64155 1.00000
  F2 F 0.31843 0.80837 0.97273 1.00000
  F3 F 0.68770 0.85594 0.69038 1.00000
  F4 F 0.09786 0.95084 0.11864 1.00000
  F5 F 0.39081 0.78738 0.44582 1.00000
  F6 F 0.07513 0.62304 0.78088 1.00000
  F7 F 0.58592 0.87106 0.21809 1.00000
  F8 F 0.89982 0.70381 0.55062 1.00000
  F9 F 0.29278 0.47499 0.64045 1.00000
  F10 F 0.23913 0.28379 0.97112 1.00000
  F11 F 0.80538 0.69138 0.03345 1.00000
  F12 F 0.72705 0.54623 0.36132 1.00000
  F13 F 0.79240 0.35515 0.68970 1.00000
  F14 F 0.36418 0.46370 0.10479 1.00000
  F15 F 0.08386 0.27707 0.44565 1.00000
  F16 F 0.40072 0.12763 0.78042 1.00000
  F17 F 0.88619 0.36907 0.22253 1.00000
  F18 F 0.57667 0.20330 0.55018 1.00000
  F19 F 0.89337 0.02830 0.89399 1.00000
  F20 F 0.28105 0.13855 0.30438 1.00000
  F21 F 0.73691 0.21173 0.03310 1.00000
  F22 F 0.78133 0.04102 0.36006 1.00000

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