V6O5F19

Alexandria ALEX

Alex-ID: agm005226775 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

V6O5F19

Alex-ID

agm005226775

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

441.20

Å³

Cell a

5.4807

Cell b

5.6223

Cell c

14.6096

α angle

100.98

β angle

89.32

γ angle

93.31

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

0.0221

eV/atom

Formation energy

-2.7596

eV/atom

Corrected total energy

-189.2816

Raw total energy

-175.6781

Electronic Structure

Indirect band gap

1.9933

Direct band gap

2.1293

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 09:40:15.544788

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: agm005226775).

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 agm005226775
data_agm005226775
_cell_length_a     5.48066
_cell_length_b     5.62230
_cell_length_c     14.60958
_cell_angle_alpha  100.97983
_cell_angle_beta   89.31670
_cell_angle_gamma  93.30611
_cell_volume       441.20098
_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 0.91979 0.99014 0.00539 1.00000
  V2 V 0.55390 0.78934 0.67138 1.00000
  V3 V 0.05767 0.61672 0.33091 1.00000
  V4 V 0.40814 0.54419 0.99501 1.00000
  V5 V 0.05199 0.28337 0.66195 1.00000
  V6 V 0.52810 0.15006 0.33476 1.00000
  O1 O 0.69179 0.79908 0.02400 1.00000
  O2 O 0.75309 0.60768 0.69216 1.00000
  O3 O 0.19180 0.72643 0.98351 1.00000
  O4 O 0.25308 0.40447 0.31906 1.00000
  O5 O 0.24145 0.07189 0.64123 1.00000
  F1 F 0.76183 0.94007 0.34838 1.00000
  F2 F 0.27428 0.87993 0.30673 1.00000
  F3 F 0.93291 0.93722 0.88227 1.00000
  F4 F 0.57715 0.78433 0.55001 1.00000
  F5 F 0.93643 0.59747 0.21799 1.00000
  F6 F 0.42212 0.89915 0.78165 1.00000
  F7 F 0.07193 0.75186 0.45026 1.00000
  F8 F 0.42651 0.55007 0.11615 1.00000
  F9 F 0.77136 0.43033 0.36027 1.00000
  F10 F 0.76690 0.26594 0.01752 1.00000
  F11 F 0.27396 0.55647 0.64350 1.00000
  F12 F 0.55851 0.47893 0.88578 1.00000
  F13 F 0.92314 0.29003 0.55181 1.00000
  F14 F 0.56500 0.14015 0.21382 1.00000
  F15 F 0.07672 0.39759 0.78336 1.00000
  F16 F 0.42833 0.21670 0.45191 1.00000
  F17 F 0.06991 0.06432 0.11478 1.00000
  F18 F 0.76284 0.08974 0.68984 1.00000
  F19 F 0.24937 0.24632 0.97459 1.00000

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