Navigation

HEAS Data Platform · Materials Science Database

LiVCrP2(O4F)2

Alexandria ALEX

Alex-ID: agm005226809 · Space group: P1 (#1)

Basic Information

Formula
LiVCrP2(O4F)2
Alex-ID
agm005226809
Elements
6
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
177.11
ų
Cell a
5.3451
Å
Cell b
5.1531
Å
Cell c
7.3789
Å
α angle
109.24
°
β angle
107.58
°
γ angle
97.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiVCrP2(O4F)2
Li
1.00 · 6.7%
V
1.00 · 6.7%
Cr
1.00 · 6.7%
P
2.00 · 13.3%
O
8.00 · 53.3%
F
2.00 · 13.3%

Energy & Stability

Energy above hull
0.0066
eV/atom
Formation energy
-2.7268
eV/atom
Corrected total energy
-114.8839
eV
Raw total energy
-105.5705
eV

Electronic Structure

Indirect band gap
1.4738
eV
Direct band gap
1.5087
eV
DOS at Fermi level
0.0000
Total magnetisation
3.9993
μB

Additional Information

Prototype ID

ABCD2E2F8_2_spg1

Decomposition

LiCrPO4F LiV2(PO4)3 CrF3

Computed at

2022-12-12 12:46:58.600623

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: agm005226809).

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 agm005226809
data_agm005226809
_cell_length_a     5.34510
_cell_length_b     5.15307
_cell_length_c     7.37895
_cell_angle_alpha  109.23869
_cell_angle_beta   107.58021
_cell_angle_gamma  97.22499
_cell_volume       177.10755
_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 0.61637 0.25663 0.17737 1.00000
  V1 V 0.00498 0.00450 0.99400 1.00000
  Cr1 Cr 0.00944 0.00549 0.50275 1.00000
  P1 P 0.64310 0.33114 0.75510 1.00000
  P2 P 0.36764 0.68921 0.24521 1.00000
  O1 O 0.34325 0.31672 0.66629 1.00000
  O2 O 0.77371 0.24757 0.59380 1.00000
  O3 O 0.78534 0.65378 0.90341 1.00000
  O4 O 0.33736 0.88880 0.12507 1.00000
  O5 O 0.69876 0.16797 0.90279 1.00000
  O6 O 0.24185 0.36846 0.08928 1.00000
  O7 O 0.22691 0.75074 0.40019 1.00000
  O8 O 0.66912 0.68826 0.33467 1.00000
  F1 F 0.94122 0.12258 0.25990 1.00000
  F2 F 0.07007 0.89265 0.73912 1.00000
Get direct link