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HEAS Data Platform · Materials Science Database

LiV6O11F

Alexandria ALEX

Alex-ID: agm005251982 · Space group: P1 (#1)

Basic Information

Formula
LiV6O11F
Alex-ID
agm005251982
Elements
4
Sites
19
Space group
P1 (#1)
Crystal system
triclinic
Volume
198.36
ų
Cell a
4.6699
Å
Cell b
4.6829
Å
Cell c
9.0752
Å
α angle
90.01
°
β angle
89.52
°
γ angle
88.21
°

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
0.0860
eV/atom
Formation energy
-2.4655
eV/atom
Corrected total energy
-159.4313
eV
Raw total energy
-141.6141
eV

Electronic Structure

Indirect band gap
0.7314
eV
Direct band gap
0.7469
eV
DOS at Fermi level
-0.1434
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABC6D11_5_spg1

Decomposition

V3O5 LiF VO2

Computed at

2023-05-07 21:21:03.537343

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: agm005251982).

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 agm005251982
data_agm005251982
_cell_length_a     4.66988
_cell_length_b     4.68290
_cell_length_c     9.07517
_cell_angle_alpha  90.00920
_cell_angle_beta   89.51698
_cell_angle_gamma  88.20871
_cell_volume       198.35688
_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 0.49189 0.01679 0.24586 1.00000
  V1 V 0.98959 0.98259 0.98938 1.00000
  V2 V 0.00054 0.00036 0.66985 1.00000
  V3 V 0.97779 0.96894 0.35801 1.00000
  V4 V 0.48126 0.48412 0.83013 1.00000
  V5 V 0.53007 0.51915 0.16085 1.00000
  V6 V 0.47677 0.47307 0.50198 1.00000
  O1 O 0.80419 0.80307 0.83477 1.00000
  O2 O 0.79827 0.78550 0.49558 1.00000
  O3 O 0.81310 0.82012 0.17050 1.00000
  O4 O 0.70546 0.30110 0.99898 1.00000
  O5 O 0.69106 0.30775 0.66467 1.00000
  O6 O 0.70120 0.29365 0.33676 1.00000
  O7 O 0.30170 0.72341 0.99932 1.00000
  O8 O 0.31178 0.69711 0.66471 1.00000
  O9 O 0.31327 0.70830 0.33112 1.00000
  O10 O 0.20311 0.21328 0.83534 1.00000
  O11 O 0.19820 0.20201 0.49430 1.00000
  F1 F 0.19687 0.21354 0.16794 1.00000
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