V6O5F19

Alexandria ALEX

Alex-ID: agm005242268 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

V6O5F19

Alex-ID

agm005242268

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

435.15

Å³

Cell a

5.4073

Cell b

5.5528

Cell c

14.7454

α angle

100.59

β angle

89.86

γ angle

90.94

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

0.0184

eV/atom

Formation energy

-2.7633

eV/atom

Corrected total energy

-189.3933

Raw total energy

-175.7898

Electronic Structure

Indirect band gap

2.0487

Direct band gap

2.1617

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 08:51:10.676800

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: agm005242268).

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 agm005242268
data_agm005242268
_cell_length_a     5.40735
_cell_length_b     5.55277
_cell_length_c     14.74538
_cell_angle_alpha  100.58598
_cell_angle_beta   89.85798
_cell_angle_gamma  90.94236
_cell_volume       435.14691
_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 0.06708 0.04028 0.00539 1.00000
  V2 V 0.53507 0.12511 0.32990 1.00000
  V3 V 0.96294 0.26613 0.66496 1.00000
  V4 V 0.57004 0.48129 0.99477 1.00000
  V5 V 0.01230 0.65376 0.33399 1.00000
  V6 V 0.51606 0.76233 0.66480 1.00000
  O1 O 0.77372 0.02568 0.64502 1.00000
  O2 O 0.79459 0.28094 0.97962 1.00000
  O3 O 0.70119 0.52571 0.64535 1.00000
  O4 O 0.29468 0.24547 0.02318 1.00000
  O5 O 0.73140 0.89927 0.31364 1.00000
  F1 F 0.24766 0.12872 0.69004 1.00000
  F2 F 0.91279 0.07665 0.11331 1.00000
  F3 F 0.56046 0.23823 0.44968 1.00000
  F4 F 0.90710 0.39467 0.78204 1.00000
  F5 F 0.41524 0.11950 0.21793 1.00000
  F6 F 0.05509 0.30148 0.55274 1.00000
  F7 F 0.41571 0.44087 0.88704 1.00000
  F8 F 0.76534 0.38027 0.30976 1.00000
  F9 F 0.72657 0.75815 0.97568 1.00000
  F10 F 0.26151 0.44450 0.35308 1.00000
  F11 F 0.22530 0.62348 0.69071 1.00000
  F12 F 0.56207 0.58026 0.11580 1.00000
  F13 F 0.91528 0.72564 0.45030 1.00000
  F14 F 0.56540 0.89465 0.78204 1.00000
  F15 F 0.05805 0.62737 0.21397 1.00000
  F16 F 0.41736 0.79682 0.55352 1.00000
  F17 F 0.06106 0.95689 0.88391 1.00000
  F18 F 0.22194 0.76710 0.02169 1.00000
  F19 F 0.24701 0.93879 0.35615 1.00000

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