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HEAS Data Platform · Materials Science Database

LiV6O11F

Alexandria ALEX

Alex-ID: agm005241124 · Space group: P1 (#1)

Basic Information

Formula
LiV6O11F
Alex-ID
agm005241124
Elements
4
Sites
19
Space group
P1 (#1)
Crystal system
triclinic
Volume
198.87
ų
Cell a
4.6870
Å
Cell b
4.7190
Å
Cell c
8.9956
Å
α angle
89.82
°
β angle
89.76
°
γ angle
88.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiV6O11F
Li
1.00 · 5.3%
V
6.00 · 31.6%
O
11.00 · 57.9%
F
1.00 · 5.3%

Energy & Stability

Energy above hull
0.0713
eV/atom
Formation energy
-2.4803
eV/atom
Corrected total energy
-159.7111
eV
Raw total energy
-141.8939
eV

Electronic Structure

Indirect band gap
0.8426
eV
Direct band gap
0.8882
eV
DOS at Fermi level
-0.0854
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABC6D11_5_spg1

Decomposition

V3O5 LiF VO2

Computed at

2023-05-07 21:09:09.521080

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: agm005241124).

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
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005241124
data_agm005241124
_cell_length_a     4.68698
_cell_length_b     4.71895
_cell_length_c     8.99565
_cell_angle_alpha  89.81883
_cell_angle_beta   89.76449
_cell_angle_gamma  88.25244
_cell_volume       198.86725
_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
  Li1 Li 0.00425 0.49683 0.59462 1.00000
  V1 V 0.01870 0.01837 0.98504 1.00000
  V2 V 0.99923 0.99790 0.67102 1.00000
  V3 V 0.00548 0.00614 0.33810 1.00000
  V4 V 0.52522 0.52467 0.83778 1.00000
  V5 V 0.46104 0.46109 0.16460 1.00000
  V6 V 0.51069 0.51187 0.49253 1.00000
  O1 O 0.20242 0.20300 0.84483 1.00000
  O2 O 0.19507 0.19989 0.50342 1.00000
  O3 O 0.19522 0.19588 0.16006 1.00000
  O4 O 0.30325 0.69547 0.00052 1.00000
  O5 O 0.30130 0.68727 0.67011 1.00000
  O6 O 0.30007 0.68880 0.32928 1.00000
  O7 O 0.69468 0.30226 0.00030 1.00000
  O8 O 0.69608 0.30636 0.66874 1.00000
  O9 O 0.68860 0.30127 0.32928 1.00000
  O10 O 0.80148 0.79659 0.83885 1.00000
  O11 O 0.79081 0.78492 0.50305 1.00000
  F1 F 0.80641 0.80754 0.16073 1.00000
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