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HEAS Data Platform · Materials Science Database

LiV6O7F5

Alexandria ALEX

Alex-ID: agm005233412 · Space group: P1 (#1)

Basic Information

Formula
LiV6O7F5
Alex-ID
agm005233412
Elements
4
Sites
19
Space group
P1 (#1)
Crystal system
triclinic
Volume
212.75
ų
Cell a
5.6873
Å
Cell b
5.6663
Å
Cell c
7.5602
Å
α angle
71.45
°
β angle
71.08
°
γ angle
72.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiV6O7F5
Li
1.00 · 5.3%
V
6.00 · 31.6%
O
7.00 · 36.8%
F
5.00 · 26.3%

Energy & Stability

Energy above hull
0.0871
eV/atom
Formation energy
-2.6991
eV/atom
Corrected total energy
-149.7183
eV
Raw total energy
-134.7103
eV

Electronic Structure

Indirect band gap
1.3027
eV
Direct band gap
1.3548
eV
DOS at Fermi level
-0.0005
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

AB5C6D7_0_spg1

Decomposition

LiV3(OF3)2 V2O3 LiF

Computed at

2023-05-07 21:49:26.587138

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: agm005233412).

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 agm005233412
data_agm005233412
_cell_length_a     5.68726
_cell_length_b     5.66627
_cell_length_c     7.56021
_cell_angle_alpha  71.45412
_cell_angle_beta   71.07891
_cell_angle_gamma  72.09449
_cell_volume       212.75384
_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 0.45280 0.95046 0.54993 1.00000
  V1 V 0.67463 0.66381 0.84769 1.00000
  V2 V 0.37459 0.34069 0.69489 1.00000
  V3 V 0.66757 0.65026 0.31985 1.00000
  V4 V 0.99285 0.02104 0.48806 1.00000
  V5 V 0.31798 0.30445 0.16021 1.00000
  V6 V 0.96906 0.02256 0.99825 1.00000
  O1 O 0.21633 0.22438 0.97016 1.00000
  O2 O 0.56962 0.58941 0.62694 1.00000
  O3 O 0.64702 0.02776 0.67306 1.00000
  O4 O 0.96829 0.36411 0.33477 1.00000
  O5 O 0.35410 0.94326 0.33901 1.00000
  O6 O 0.77328 0.76545 0.03582 1.00000
  O7 O 0.67663 0.30900 0.99857 1.00000
  F1 F 0.04679 0.63435 0.66475 1.00000
  F2 F 0.12028 0.10496 0.69256 1.00000
  F3 F 0.87544 0.91159 0.29926 1.00000
  F4 F 0.43719 0.39936 0.37653 1.00000
  F5 F 0.28929 0.70131 0.00523 1.00000
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