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HEAS Data Platform · Materials Science Database

LiV2OF5

Alexandria ALEX

Alex-ID: agm005262822 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
LiV2OF5
Alex-ID
agm005262822
Elements
4
Sites
27
Space group
P1 (#1)
Crystal system
triclinic
Volume
324.70
ų
Cell a
5.1570
Å
Cell b
5.4803
Å
Cell c
11.8926
Å
α angle
97.86
°
β angle
102.55
°
γ angle
90.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiV2OF5
Li
3.00 · 11.1%
V
6.00 · 22.2%
O
3.00 · 11.1%
F
15.00 · 55.6%

Energy & Stability

Energy above hull
0.0690
eV/atom
Formation energy
-3.0355
eV/atom
Corrected total energy
-178.5956
eV
Raw total energy
-166.3968
eV

Electronic Structure

Indirect band gap
1.4300
eV
Direct band gap
1.5829
eV
DOS at Fermi level
-0.0005
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

ABC2D5_183_spg1

Decomposition

LiV3(OF3)2 LiVF4

Computed at

2023-05-11 02:23:07.674305

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: agm005262822).

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 agm005262822
data_agm005262822
_cell_length_a     5.15698
_cell_length_b     5.48025
_cell_length_c     11.89261
_cell_angle_alpha  97.85922
_cell_angle_beta   102.54659
_cell_angle_gamma  90.67823
_cell_volume       324.69627
_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 0.41208 0.00503 0.85379 1.00000
  Li2 Li 0.73738 0.16640 0.47904 1.00000
  Li3 Li 0.60532 0.17371 0.18695 1.00000
  V1 V 0.31839 0.32497 0.66833 1.00000
  V2 V 0.18339 0.17814 0.33472 1.00000
  V3 V 0.65326 0.65081 0.33620 1.00000
  V4 V 0.84634 0.84447 0.67080 1.00000
  V5 V 0.52078 0.48798 0.00096 1.00000
  V6 V 0.98567 0.00939 0.00320 1.00000
  O1 O 0.15566 0.05070 0.70659 1.00000
  O2 O 0.50531 0.36338 0.37004 1.00000
  O3 O 0.70916 0.20530 0.03836 1.00000
  F1 F 0.18525 0.26646 0.95211 1.00000
  F2 F 0.04325 0.55222 0.70872 1.00000
  F3 F 0.29828 0.79091 0.95841 1.00000
  F4 F 0.10495 0.26388 0.49752 1.00000
  F5 F 0.23027 0.08496 0.16753 1.00000
  F6 F 0.53745 0.40442 0.83368 1.00000
  F7 F 0.51514 0.61575 0.63024 1.00000
  F8 F 0.36846 0.87947 0.37586 1.00000
  F9 F 0.61591 0.12233 0.61805 1.00000
  F10 F 0.47547 0.57426 0.16683 1.00000
  F11 F 0.76850 0.91729 0.83521 1.00000
  F12 F 0.85549 0.78823 0.49458 1.00000
  F13 F 0.82384 0.96648 0.29293 1.00000
  F14 F 0.84775 0.70935 0.04456 1.00000
  F15 F 0.94227 0.43864 0.28540 1.00000
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