Navigation

HEAS Data Platform · Materials Science Database

Li2V5CoO12

Alexandria ALEX

Alex-ID: agm005285563 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
Li2V5CoO12
Alex-ID
agm005285563
Elements
4
Sites
20
Space group
C2 (#5)
Crystal system
monoclinic
Volume
243.28
ų
Cell a
6.9216
Å
Cell b
6.9216
Å
Cell c
5.6789
Å
α angle
72.35
°
β angle
72.35
°
γ angle
75.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2V5CoO12
Li
2.00 · 10.0%
V
5.00 · 25.0%
Co
1.00 · 5.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0611
eV/atom
Formation energy
-2.3078
eV/atom
Corrected total energy
-162.1981
eV
Raw total energy
-143.4866
eV

Electronic Structure

Indirect band gap
0.8918
eV
Direct band gap
0.9625
eV
DOS at Fermi level
-0.0619
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

AB2C5D12_2_spg5

Decomposition

V3O5 VO2 V3(CoO4)2 Li3VO4

Computed at

2023-05-08 02:38:35.579913

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: agm005285563).

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 agm005285563
data_agm005285563
_cell_length_a     6.92158
_cell_length_b     6.92158
_cell_length_c     5.67887
_cell_angle_alpha  72.35214
_cell_angle_beta   72.35214
_cell_angle_gamma  75.51826
_cell_volume       243.28373
_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 0.72008 0.27992 0.00000 1.00000
  Li2 Li 0.28340 0.71660 0.50000 1.00000
  V1 V 0.08414 0.91586 0.00000 1.00000
  V2 V 0.81226 0.62188 0.48337 1.00000
  V3 V 0.62142 0.83804 0.94763 1.00000
  V4 V 0.37812 0.18774 0.51663 1.00000
  V5 V 0.16196 0.37858 0.05237 1.00000
  Co1 Co 0.91289 0.08711 0.50000 1.00000
  O1 O 0.98425 0.79858 0.38969 1.00000
  O2 O 0.96249 0.38949 0.43255 1.00000
  O3 O 0.81292 0.01428 0.89237 1.00000
  O4 O 0.62157 0.69122 0.31867 1.00000
  O5 O 0.61051 0.03751 0.56745 1.00000
  O6 O 0.70250 0.58806 0.81315 1.00000
  O7 O 0.30878 0.37843 0.68133 1.00000
  O8 O 0.33378 0.91017 0.05623 1.00000
  O9 O 0.41194 0.29750 0.18685 1.00000
  O10 O 0.20142 0.01575 0.61031 1.00000
  O11 O 0.08983 0.66622 0.94377 1.00000
  O12 O 0.98572 0.18708 0.10763 1.00000
Get direct link