V6O5F19

Alexandria ALEX

Alex-ID: agm005271561 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

V6O5F19

Alex-ID

agm005271561

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

435.44

Å³

Cell a

5.4271

Cell b

5.5720

Cell c

14.6729

α angle

101.02

β angle

89.87

γ angle

91.12

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

0.0183

eV/atom

Formation energy

-2.7634

eV/atom

Corrected total energy

-189.3941

Raw total energy

-175.7907

Electronic Structure

Indirect band gap

2.0151

Direct band gap

2.1609

DOS at Fermi level

0.0000

Total magnetisation

1.0000

μB

Additional Information

Prototype ID

A5B6C19_4_spg1

Decomposition

VF4 VOF3

Computed at

2024-10-10 12:44:27

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: agm005271561).

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 agm005271561
data_agm005271561
_cell_length_a     5.42712
_cell_length_b     5.57201
_cell_length_c     14.67285
_cell_angle_alpha  101.01858
_cell_angle_beta   89.87345
_cell_angle_gamma  91.12136
_cell_volume       435.44302
_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 0.05768 0.03067 0.00477 1.00000
  V2 V 0.56271 0.80475 0.66214 1.00000
  V3 V 0.02962 0.62190 0.33607 1.00000
  V4 V 0.56188 0.47077 0.99439 1.00000
  V5 V 0.05892 0.36474 0.67247 1.00000
  V6 V 0.50625 0.14730 0.33226 1.00000
  O1 O 0.22464 0.41211 0.35119 1.00000
  O2 O 0.28653 0.23405 0.02105 1.00000
  O3 O 0.78638 0.27274 0.97906 1.00000
  O4 O 0.28680 0.56904 0.68987 1.00000
  O5 O 0.78673 0.60613 0.64797 1.00000
  F1 F 0.73971 0.41095 0.31149 1.00000
  F2 F 0.04606 0.94371 0.88248 1.00000
  F3 F 0.41053 0.76115 0.55320 1.00000
  F4 F 0.04691 0.61573 0.21541 1.00000
  F5 F 0.54980 0.90742 0.78363 1.00000
  F6 F 0.91384 0.72747 0.44921 1.00000
  F7 F 0.54949 0.56981 0.11609 1.00000
  F8 F 0.21226 0.09210 0.68740 1.00000
  F9 F 0.25993 0.89516 0.35504 1.00000
  F10 F 0.20961 0.75870 0.02117 1.00000
  F11 F 0.71830 0.08071 0.64306 1.00000
  F12 F 0.75550 0.92257 0.31467 1.00000
  F13 F 0.40891 0.43091 0.88569 1.00000
  F14 F 0.04759 0.28134 0.55006 1.00000
  F15 F 0.41028 0.10288 0.21506 1.00000
  F16 F 0.90689 0.40240 0.78120 1.00000
  F17 F 0.54397 0.24003 0.45349 1.00000
  F18 F 0.90624 0.07379 0.11368 1.00000
  F19 F 0.71602 0.74899 0.97673 1.00000

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