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HEAS Data Platform · Materials Science Database

LiV2OF5

Alexandria ALEX

Alex-ID: agm005258993 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
LiV2OF5
Alex-ID
agm005258993
Elements
4
Sites
27
Space group
P1 (#1)
Crystal system
triclinic
Volume
302.32
ų
Cell a
4.5880
Å
Cell b
8.7103
Å
Cell c
8.7252
Å
α angle
60.16
°
β angle
89.12
°
γ angle
88.31
°

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
0.0548
eV/atom
Formation energy
-3.0497
eV/atom
Corrected total energy
-178.9767
eV
Raw total energy
-166.7778
eV

Electronic Structure

Indirect band gap
1.6986
eV
Direct band gap
1.7465
eV
DOS at Fermi level
0.0000
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

ABC2D5_184_spg1

Decomposition

LiV3(OF3)2 LiVF4

Computed at

2023-05-11 01:01:48.079727

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: agm005258993).

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 agm005258993
data_agm005258993
_cell_length_a     4.58800
_cell_length_b     8.71026
_cell_length_c     8.72522
_cell_angle_alpha  60.16049
_cell_angle_beta   89.12154
_cell_angle_gamma  88.31054
_cell_volume       302.32397
_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 0.51096 0.33509 0.33013 1.00000
  Li2 Li 0.99339 0.00344 0.99643 1.00000
  Li3 Li 0.50367 0.66548 0.66315 1.00000
  V1 V 0.98730 0.35235 0.00857 1.00000
  V2 V 0.51277 0.66797 0.00513 1.00000
  V3 V 0.98663 0.66142 0.35343 1.00000
  V4 V 0.51043 0.98727 0.32700 1.00000
  V5 V 0.51304 0.30473 0.68823 1.00000
  V6 V 0.98862 0.00543 0.66069 1.00000
  O1 O 0.74358 0.46179 0.09814 1.00000
  O2 O 0.73285 0.77909 0.43095 1.00000
  O3 O 0.76513 0.11093 0.76488 1.00000
  F1 F 0.75919 0.11996 0.10772 1.00000
  F2 F 0.26636 0.22279 0.21304 1.00000
  F3 F 0.74566 0.10703 0.43480 1.00000
  F4 F 0.77131 0.77169 0.11884 1.00000
  F5 F 0.26097 0.56362 0.22677 1.00000
  F6 F 0.26587 0.21250 0.55701 1.00000
  F7 F 0.23242 0.88669 0.22250 1.00000
  F8 F 0.73353 0.43722 0.45917 1.00000
  F9 F 0.25734 0.53936 0.56253 1.00000
  F10 F 0.25264 0.89518 0.54612 1.00000
  F11 F 0.23332 0.23215 0.88968 1.00000
  F12 F 0.74294 0.43668 0.78759 1.00000
  F13 F 0.73417 0.78573 0.77245 1.00000
  F14 F 0.25590 0.56749 0.88914 1.00000
  F15 F 0.24003 0.88693 0.88581 1.00000
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