V6O5F19

Alexandria ALEX

Alex-ID: agm005245206 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

V6O5F19

Alex-ID

agm005245206

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

442.03

Å³

Cell a

5.4340

Cell b

5.6043

Cell c

14.7873

α angle

100.58

β angle

89.33

γ angle

93.10

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

-2.7597

eV/atom

Corrected total energy

-189.2826

Raw total energy

-175.6792

Electronic Structure

Indirect band gap

2.0604

Direct band gap

2.1384

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 09:12:33.797614

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: agm005245206).

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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005245206
data_agm005245206
_cell_length_a     5.43400
_cell_length_b     5.60434
_cell_length_c     14.78726
_cell_angle_alpha  100.57940
_cell_angle_beta   89.33495
_cell_angle_gamma  93.10297
_cell_volume       442.02623
_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 0.05431 0.93291 0.99512 1.00000
  V2 V 0.47346 0.85506 0.66556 1.00000
  V3 V 0.96172 0.74564 0.33543 1.00000
  V4 V 0.55574 0.43946 0.00554 1.00000
  V5 V 0.94540 0.38786 0.66975 1.00000
  V6 V 0.51969 0.23425 0.33530 1.00000
  O1 O 0.77927 0.97404 0.35449 1.00000
  O2 O 0.75050 0.60378 0.68394 1.00000
  O3 O 0.71412 0.47548 0.35795 1.00000
  O4 O 0.75540 0.25766 0.02843 1.00000
  O5 O 0.24287 0.71845 0.97228 1.00000
  F1 F 0.76470 0.74097 0.02640 1.00000
  F2 F 0.25373 0.88713 0.30606 1.00000
  F3 F 0.91566 0.94096 0.88773 1.00000
  F4 F 0.57964 0.79030 0.55064 1.00000
  F5 F 0.91426 0.60548 0.21912 1.00000
  F6 F 0.42558 0.86317 0.78444 1.00000
  F7 F 0.07181 0.71611 0.44483 1.00000
  F8 F 0.41225 0.54386 0.11264 1.00000
  F9 F 0.23243 0.57219 0.63789 1.00000
  F10 F 0.24561 0.37193 0.31060 1.00000
  F11 F 0.59094 0.43777 0.88609 1.00000
  F12 F 0.92165 0.25753 0.55182 1.00000
  F13 F 0.58543 0.11276 0.21902 1.00000
  F14 F 0.07508 0.40401 0.77987 1.00000
  F15 F 0.42812 0.19159 0.44680 1.00000
  F16 F 0.09120 0.04546 0.11435 1.00000
  F17 F 0.72586 0.12662 0.69518 1.00000
  F18 F 0.27727 0.20416 0.97371 1.00000
  F19 F 0.23630 0.06340 0.64903 1.00000

Get direct link