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HEAS Data Platform · Materials Science Database

LiV2OF5

Alexandria ALEX

Alex-ID: agm005243740 · Space group: Pc (#7)

Basic Information

Formula
LiV2OF5
Alex-ID
agm005243740
Elements
4
Sites
18
Space group
Pc (#7)
Crystal system
monoclinic
Volume
215.13
ų
Cell a
5.1302
Å
Cell b
5.4964
Å
Cell c
7.6668
Å
α angle
84.34
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiV2OF5
Li
2.00 · 11.1%
V
4.00 · 22.2%
O
2.00 · 11.1%
F
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0639
eV/atom
Formation energy
-3.0406
eV/atom
Corrected total energy
-119.1539
eV
Raw total energy
-111.0213
eV

Electronic Structure

Indirect band gap
1.7877
eV
Direct band gap
1.8417
eV
DOS at Fermi level
0.0000
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABC2D5_408_spg7

Decomposition

LiV3(OF3)2 LiVF4

Computed at

2023-05-07 14:41:42.695355

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: agm005243740).

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 agm005243740
data_agm005243740
_cell_length_a     5.13018
_cell_length_b     5.49643
_cell_length_c     7.66675
_cell_angle_alpha  84.34498
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       215.13226
_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 0.51332 0.91465 0.21284 1.00000
  Li2 Li 0.48668 0.91465 0.71284 1.00000
  V1 V 0.01576 0.98959 0.99295 1.00000
  V2 V 0.48254 0.50717 0.99822 1.00000
  V3 V 0.98424 0.98959 0.49295 1.00000
  V4 V 0.51746 0.50717 0.49822 1.00000
  O1 O 0.68840 0.80997 0.44342 1.00000
  O2 O 0.31160 0.80997 0.94342 1.00000
  F1 F 0.85180 0.99535 0.74717 1.00000
  F2 F 0.14820 0.99535 0.24717 1.00000
  F3 F 0.82500 0.30967 0.43447 1.00000
  F4 F 0.17500 0.30967 0.93447 1.00000
  F5 F 0.79122 0.70743 0.07362 1.00000
  F6 F 0.20878 0.70743 0.57362 1.00000
  F7 F 0.68201 0.18341 0.06474 1.00000
  F8 F 0.31799 0.18341 0.56474 1.00000
  F9 F 0.61788 0.50272 0.75309 1.00000
  F10 F 0.38212 0.50272 0.25309 1.00000
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