Navigation

HEAS Data Platform · Materials Science Database

Li2V2FeO6

Alexandria ALEX

Alex-ID: agm005233550 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Li2V2FeO6
Alex-ID
agm005233550
Elements
4
Sites
22
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
225.93
ų
Cell a
5.1315
Å
Cell b
5.1315
Å
Cell c
10.1245
Å
α angle
87.91
°
β angle
87.91
°
γ angle
58.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2V2FeO6
Li
4.00 · 18.2%
V
4.00 · 18.2%
Fe
2.00 · 9.1%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.2087
eV/atom
Formation energy
-2.1549
eV/atom
Corrected total energy
-167.9616
eV
Raw total energy
-147.3402
eV

Electronic Structure

Indirect band gap
0.7868
eV
Direct band gap
0.8443
eV
DOS at Fermi level
-0.1433
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

AB2C2D6_184_spg15

Decomposition

LiVFeO4 Li3VO4 V2FeO4

Computed at

2023-05-08 23:06:50.478571

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: agm005233550).

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 agm005233550
data_agm005233550
_cell_length_a     5.13150
_cell_length_b     5.13150
_cell_length_c     10.12447
_cell_angle_alpha  87.91139
_cell_angle_beta   87.91139
_cell_angle_gamma  58.01445
_cell_volume       225.92928
_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 0.47045 0.18736 0.75201 1.00000
  Li2 Li 0.18736 0.47045 0.25201 1.00000
  Li3 Li 0.81264 0.52955 0.74799 1.00000
  Li4 Li 0.52955 0.81264 0.24799 1.00000
  V1 V 0.68388 0.15688 0.01035 1.00000
  V2 V 0.15688 0.68388 0.51035 1.00000
  V3 V 0.84312 0.31612 0.48965 1.00000
  V4 V 0.31612 0.84312 0.98965 1.00000
  Fe1 Fe 0.00000 0.50000 0.00000 1.00000
  Fe2 Fe 0.50000 0.00000 0.50000 1.00000
  O1 O 0.81141 0.99979 0.60786 1.00000
  O2 O 0.48916 0.34260 0.40079 1.00000
  O3 O 0.00021 0.18859 0.89214 1.00000
  O4 O 0.34260 0.48916 0.90079 1.00000
  O5 O 0.65740 0.51084 0.09921 1.00000
  O6 O 0.32754 0.15728 0.10615 1.00000
  O7 O 0.99979 0.81141 0.10786 1.00000
  O8 O 0.51084 0.65740 0.59921 1.00000
  O9 O 0.15728 0.32754 0.60615 1.00000
  O10 O 0.18859 0.00021 0.39214 1.00000
  O11 O 0.84272 0.67246 0.39385 1.00000
  O12 O 0.67246 0.84272 0.89385 1.00000
Get direct link