V6O5F19

Alexandria ALEX

Alex-ID: agm005241604 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

V6O5F19

Alex-ID

agm005241604

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

435.21

Å³

Cell a

5.4256

Cell b

5.5472

Cell c

14.7218

α angle

79.23

β angle

89.75

γ angle

89.09

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

0.0185

eV/atom

Formation energy

-2.7632

eV/atom

Corrected total energy

-189.3894

Raw total energy

-175.7859

Electronic Structure

Indirect band gap

2.0375

Direct band gap

2.1478

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 07:57:02.401248

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: agm005241604).

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 agm005241604
data_agm005241604
_cell_length_a     5.42555
_cell_length_b     5.54720
_cell_length_c     14.72175
_cell_angle_alpha  79.22544
_cell_angle_beta   89.75134
_cell_angle_gamma  89.09099
_cell_volume       435.20855
_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 0.07623 0.97460 0.99424 1.00000
  V2 V 0.44399 0.78282 0.32970 1.00000
  V3 V 0.02528 0.74579 0.66547 1.00000
  V4 V 0.57959 0.52315 0.00473 1.00000
  V5 V 0.97030 0.30460 0.33383 1.00000
  V6 V 0.47227 0.24215 0.66565 1.00000
  O1 O 0.21023 0.98263 0.64687 1.00000
  O2 O 0.30455 0.78741 0.97744 1.00000
  O3 O 0.23050 0.58844 0.31424 1.00000
  O4 O 0.28378 0.48284 0.64658 1.00000
  O5 O 0.80444 0.70805 0.01945 1.00000
  F1 F 0.73463 0.88493 0.69015 1.00000
  F2 F 0.06696 0.93903 0.11618 1.00000
  F3 F 0.42623 0.77824 0.44995 1.00000
  F4 F 0.07080 0.61146 0.78311 1.00000
  F5 F 0.56377 0.87845 0.21697 1.00000
  F6 F 0.93127 0.71239 0.55352 1.00000
  F7 F 0.56940 0.54359 0.88362 1.00000
  F8 F 0.22916 0.26479 0.97854 1.00000
  F9 F 0.71253 0.54699 0.35507 1.00000
  F10 F 0.75716 0.37904 0.68971 1.00000
  F11 F 0.42779 0.45702 0.11334 1.00000
  F12 F 0.06098 0.26925 0.45088 1.00000
  F13 F 0.41918 0.11128 0.78312 1.00000
  F14 F 0.92470 0.39269 0.21340 1.00000
  F15 F 0.56050 0.20830 0.55271 1.00000
  F16 F 0.92502 0.04344 0.88581 1.00000
  F17 F 0.23963 0.07643 0.31049 1.00000
  F18 F 0.73417 0.22673 0.02328 1.00000
  F19 F 0.74496 0.05347 0.35196 1.00000

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