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HEAS Data Platform · Materials Science Database

LiV6O11F

Alexandria ALEX

Alex-ID: agm005222335 · Space group: Cm (#8)

Basic Information

Formula
LiV6O11F
Alex-ID
agm005222335
Elements
4
Sites
19
Space group
Cm (#8)
Crystal system
monoclinic
Volume
218.11
ų
Cell a
5.0738
Å
Cell b
5.0738
Å
Cell c
8.6512
Å
α angle
89.79
°
β angle
89.79
°
γ angle
78.34
°

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
0.0720
eV/atom
Formation energy
-2.4795
eV/atom
Corrected total energy
-159.6966
eV
Raw total energy
-141.8794
eV

Electronic Structure

Indirect band gap
0.8213
eV
Direct band gap
0.8377
eV
DOS at Fermi level
-0.1294
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABC6D11_4_spg8

Decomposition

V3O5 LiF VO2

Computed at

2023-05-07 20:59:44.817473

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: agm005222335).

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 agm005222335
data_agm005222335
_cell_length_a     5.07382
_cell_length_b     5.07382
_cell_length_c     8.65117
_cell_angle_alpha  89.78665
_cell_angle_beta   89.78665
_cell_angle_gamma  78.33651
_cell_volume       218.11187
_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 0.69870 0.69870 0.33363 1.00000
  V1 V 0.99340 0.99340 0.00394 1.00000
  V2 V 0.02521 0.02521 0.33368 1.00000
  V3 V 0.98445 0.98445 0.65737 1.00000
  V4 V 0.42642 0.42642 0.15668 1.00000
  V5 V 0.58161 0.58161 0.83315 1.00000
  V6 V 0.42165 0.42165 0.51038 1.00000
  O1 O 0.85298 0.85298 0.17658 1.00000
  O2 O 0.84155 0.84155 0.50625 1.00000
  O3 O 0.80954 0.80954 0.82899 1.00000
  O4 O 0.69372 0.32009 0.99614 1.00000
  O5 O 0.68271 0.31580 0.33616 1.00000
  O6 O 0.69053 0.31448 0.66829 1.00000
  O7 O 0.32009 0.69372 0.99614 1.00000
  O8 O 0.31580 0.68271 0.33616 1.00000
  O9 O 0.31448 0.69053 0.66829 1.00000
  O10 O 0.20286 0.20286 0.15905 1.00000
  O11 O 0.19430 0.19430 0.51079 1.00000
  F1 F 0.15890 0.15890 0.82405 1.00000
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