V6O5F19

Alexandria ALEX

Alex-ID: agm005228889 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

V6O5F19

Alex-ID

agm005228889

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

432.41

Å³

Cell a

5.3517

Cell b

5.5378

Cell c

14.8362

α angle

100.40

β angle

89.79

γ angle

91.00

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

-2.7568

eV/atom

Corrected total energy

-189.1960

Raw total energy

-175.5925

Electronic Structure

Indirect band gap

2.1586

Direct band gap

2.2083

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 07:17:59.745419

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: agm005228889).

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 agm005228889
data_agm005228889
_cell_length_a     5.35171
_cell_length_b     5.53785
_cell_length_c     14.83618
_cell_angle_alpha  100.40243
_cell_angle_beta   89.78746
_cell_angle_gamma  90.99921
_cell_volume       432.40659
_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 0.04273 0.93753 0.99439 1.00000
  V2 V 0.53493 0.87551 0.67006 1.00000
  V3 V 0.96142 0.74143 0.33565 1.00000
  V4 V 0.54491 0.44523 0.00607 1.00000
  V5 V 0.01494 0.34926 0.66541 1.00000
  V6 V 0.51291 0.23841 0.33595 1.00000
  O1 O 0.77722 0.98057 0.35603 1.00000
  O2 O 0.70073 0.48166 0.35891 1.00000
  O3 O 0.75166 0.26232 0.03293 1.00000
  O4 O 0.23330 0.71381 0.96754 1.00000
  O5 O 0.73334 0.10909 0.69159 1.00000
  F1 F 0.75064 0.74622 0.02391 1.00000
  F2 F 0.25387 0.87777 0.30628 1.00000
  F3 F 0.89945 0.95636 0.88814 1.00000
  F4 F 0.56947 0.78478 0.55024 1.00000
  F5 F 0.90085 0.60872 0.21991 1.00000
  F6 F 0.41327 0.86461 0.78046 1.00000
  F7 F 0.06746 0.70982 0.44579 1.00000
  F8 F 0.39602 0.55665 0.11198 1.00000
  F9 F 0.77289 0.62409 0.68584 1.00000
  F10 F 0.27272 0.55707 0.63995 1.00000
  F11 F 0.22521 0.37453 0.30932 1.00000
  F12 F 0.58657 0.42753 0.88647 1.00000
  F13 F 0.91601 0.26683 0.55018 1.00000
  F14 F 0.57817 0.11779 0.21971 1.00000
  F15 F 0.07278 0.39347 0.78436 1.00000
  F16 F 0.41263 0.19645 0.44607 1.00000
  F17 F 0.08753 0.03292 0.11372 1.00000
  F18 F 0.26953 0.20571 0.97598 1.00000
  F19 F 0.24682 0.06386 0.64715 1.00000

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