V6O5F19

Alexandria ALEX

Alex-ID: agm005237996 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

V6O5F19

Alex-ID

agm005237996

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

441.31

Å³

Cell a

5.4547

Cell b

5.6077

Cell c

14.7081

α angle

100.75

β angle

89.31

γ angle

93.20

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

0.0220

eV/atom

Formation energy

-2.7597

eV/atom

Corrected total energy

-189.2832

Raw total energy

-175.6797

Electronic Structure

Indirect band gap

2.0089

Direct band gap

2.1362

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 08:04:25.100555

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: agm005237996).

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…

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005237996
data_agm005237996
_cell_length_a     5.45471
_cell_length_b     5.60766
_cell_length_c     14.70809
_cell_angle_alpha  100.75247
_cell_angle_beta   89.31054
_cell_angle_gamma  93.19828
_cell_volume       441.30551
_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 0.04766 0.94365 0.99729 1.00000
  V2 V 0.54668 0.78503 0.67243 1.00000
  V3 V 0.95202 0.75323 0.33487 1.00000
  V4 V 0.51947 0.47683 0.00123 1.00000
  V5 V 0.04364 0.27734 0.66230 1.00000
  V6 V 0.51090 0.24194 0.33527 1.00000
  O1 O 0.76880 0.98022 0.35255 1.00000
  O2 O 0.75049 0.60775 0.69452 1.00000
  O3 O 0.70632 0.48220 0.35756 1.00000
  O4 O 0.24049 0.72714 0.98428 1.00000
  O5 O 0.22782 0.05990 0.64008 1.00000
  F1 F 0.75851 0.76122 0.02812 1.00000
  F2 F 0.24291 0.89569 0.30586 1.00000
  F3 F 0.92182 0.92656 0.88581 1.00000
  F4 F 0.57518 0.78174 0.55213 1.00000
  F5 F 0.90901 0.60934 0.21805 1.00000
  F6 F 0.40683 0.89100 0.78078 1.00000
  F7 F 0.05929 0.72920 0.44577 1.00000
  F8 F 0.41551 0.53945 0.11701 1.00000
  F9 F 0.75827 0.27032 0.01606 1.00000
  F10 F 0.27200 0.54523 0.64242 1.00000
  F11 F 0.23740 0.38139 0.31281 1.00000
  F12 F 0.56129 0.46930 0.88137 1.00000
  F13 F 0.91047 0.28763 0.55376 1.00000
  F14 F 0.57104 0.12119 0.21779 1.00000
  F15 F 0.07573 0.38944 0.78258 1.00000
  F16 F 0.42295 0.19741 0.44755 1.00000
  F17 F 0.06814 0.07607 0.11576 1.00000
  F18 F 0.75022 0.08968 0.69196 1.00000
  F19 F 0.26914 0.20293 0.97203 1.00000

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