V6O5F19

Alexandria ALEX

Alex-ID: agm005223272 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

V6O5F19

Alex-ID

agm005223272

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

433.74

Å³

Cell a

5.3522

Cell b

5.5377

Cell c

14.8821

α angle

79.58

β angle

89.79

γ angle

88.98

Composition

Element Composition (atomic fraction)

Composition Info

Formula

V6O5F19

6.00 · 20.0%

5.00 · 16.7%

19.00 · 63.3%

Energy & Stability

Energy above hull

0.0249

eV/atom

Formation energy

-2.7569

eV/atom

Corrected total energy

-189.1988

Raw total energy

-175.5953

Electronic Structure

Indirect band gap

2.0702

Direct band gap

2.2119

DOS at Fermi level

0.0000

Total magnetisation

1.0000

μB

Additional Information

Prototype ID

A5B6C19_2_spg1

Decomposition

VF4 VOF3

Computed at

2023-05-15 07:10:26.102361

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: agm005223272).

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 agm005223272
data_agm005223272
_cell_length_a     5.35215
_cell_length_b     5.53774
_cell_length_c     14.88206
_cell_angle_alpha  79.57556
_cell_angle_beta   89.78551
_cell_angle_gamma  88.97953
_cell_volume       433.73750
_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 0.95956 0.93760 0.00612 1.00000
  V2 V 0.48531 0.90398 0.33170 1.00000
  V3 V 0.98546 0.68242 0.66664 1.00000
  V4 V 0.45703 0.44556 0.99448 1.00000
  V5 V 0.03670 0.40789 0.33151 1.00000
  V6 V 0.46531 0.20881 0.66201 1.00000
  O1 O 0.22136 0.64664 0.31038 1.00000
  O2 O 0.26759 0.44294 0.63995 1.00000
  O3 O 0.24942 0.26377 0.96764 1.00000
  O4 O 0.77009 0.71304 0.03318 1.00000
  O5 O 0.29601 0.14655 0.30965 1.00000
  F1 F 0.22687 0.95778 0.64640 1.00000
  F2 F 0.25209 0.74775 0.97649 1.00000
  F3 F 0.72744 0.88936 0.69237 1.00000
  F4 F 0.10247 0.95724 0.11196 1.00000
  F5 F 0.42077 0.77966 0.44735 1.00000
  F6 F 0.08677 0.59921 0.78125 1.00000
  F7 F 0.58675 0.86596 0.22156 1.00000
  F8 F 0.92780 0.72649 0.54804 1.00000
  F9 F 0.60561 0.55737 0.88889 1.00000
  F10 F 0.74392 0.54552 0.36028 1.00000
  F11 F 0.75378 0.39672 0.68487 1.00000
  F12 F 0.41437 0.42934 0.11359 1.00000
  F13 F 0.09481 0.27815 0.44737 1.00000
  F14 F 0.42959 0.11938 0.78149 1.00000
  F15 F 0.92892 0.37460 0.22217 1.00000
  F16 F 0.58709 0.19640 0.55213 1.00000
  F17 F 0.91416 0.03353 0.88720 1.00000
  F18 F 0.73124 0.20531 0.02458 1.00000
  F19 F 0.77169 0.04102 0.35871 1.00000

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