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HEAS Data Platform · Materials Science Database

Li6V2OF11

Alexandria ALEX

Alex-ID: agm005236907 · Space group: P1 (#1)

Basic Information

Formula
Li6V2OF11
Alex-ID
agm005236907
Elements
4
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
222.60
ų
Cell a
5.6328
Å
Cell b
5.5106
Å
Cell c
9.1403
Å
α angle
114.17
°
β angle
80.35
°
γ angle
120.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li6V2OF11
Li
6.00 · 30.0%
V
2.00 · 10.0%
O
1.00 · 5.0%
F
11.00 · 55.0%

Energy & Stability

Energy above hull
0.0266
eV/atom
Formation energy
-3.1170
eV/atom
Corrected total energy
-112.6438
eV
Raw total energy
-108.5775
eV

Electronic Structure

Indirect band gap
2.0297
eV
Direct band gap
2.0403
eV
DOS at Fermi level
0.0000
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

AB2C6D11_15_spg1

Decomposition

Li2VF6 Li3VF6 V2O5 LiF

Computed at

2023-05-08 09:37:49.955150

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: agm005236907).

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 agm005236907
data_agm005236907
_cell_length_a     5.63281
_cell_length_b     5.51060
_cell_length_c     9.14026
_cell_angle_alpha  114.16561
_cell_angle_beta   80.34502
_cell_angle_gamma  120.56043
_cell_volume       222.60069
_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 0.10997 0.93109 0.08925 1.00000
  Li2 Li 0.67773 0.13795 0.92371 1.00000
  Li3 Li 0.94458 0.45461 0.24901 1.00000
  Li4 Li 0.05222 0.71269 0.72155 1.00000
  Li5 Li 0.33444 0.26405 0.41807 1.00000
  Li6 Li 0.37160 0.52046 0.78392 1.00000
  V1 V 0.75480 0.91784 0.56132 1.00000
  V2 V 0.52293 0.69743 0.17249 1.00000
  O1 O 0.73623 0.95632 0.38883 1.00000
  F1 F 0.77639 0.28517 0.72773 1.00000
  F2 F 0.26502 0.36283 0.24861 1.00000
  F3 F 0.78575 0.53352 0.09540 1.00000
  F4 F 0.74440 0.52170 0.44151 1.00000
  F5 F 0.28676 0.85659 0.89812 1.00000
  F6 F 0.35664 0.67674 0.57828 1.00000
  F7 F 0.77286 0.02645 0.09479 1.00000
  F8 F 0.32002 0.43465 0.96933 1.00000
  F9 F 0.15719 0.12731 0.59645 1.00000
  F10 F 0.26524 0.86629 0.25356 1.00000
  F11 F 0.75935 0.81553 0.75229 1.00000
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