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HEAS Data Platform · Materials Science Database

LiV2CoO6

Alexandria ALEX

Alex-ID: agm005279337 · Space group: P1 (#1)

Basic Information

Formula
LiV2CoO6
Alex-ID
agm005279337
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
117.07
ų
Cell a
5.2805
Å
Cell b
5.6547
Å
Cell c
5.5206
Å
α angle
122.10
°
β angle
79.20
°
γ angle
122.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiV2CoO6
Li
1.00 · 10.0%
V
2.00 · 20.0%
Co
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.3446
eV/atom
Formation energy
-1.8964
eV/atom
Corrected total energy
-75.9878
eV
Raw total energy
-66.5360
eV

Electronic Structure

Indirect band gap
1.3070
eV
Direct band gap
1.3879
eV
DOS at Fermi level
-0.0011
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABC2D6_199_spg146

Decomposition

V2Co2O7 VO2 V3(CoO4)2 Li3VO4

Computed at

2024-10-15 19:56:15

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: agm005279337).

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 agm005279337
data_agm005279337
_cell_length_a     5.28051
_cell_length_b     5.65465
_cell_length_c     5.52065
_cell_angle_alpha  122.09790
_cell_angle_beta   79.19924
_cell_angle_gamma  122.22357
_cell_volume       117.07324
_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 0.31327 0.61056 0.07720 1.00000
  V1 V 0.15804 0.06301 0.42388 1.00000
  V2 V 0.92844 0.79075 0.79409 1.00000
  Co1 Co 0.70485 0.28536 0.13346 1.00000
  O1 O 0.78938 0.95608 0.23542 1.00000
  O2 O 0.10792 0.70780 0.43156 1.00000
  O3 O 0.98110 0.15661 0.83362 1.00000
  O4 O 0.26995 0.91033 0.00776 1.00000
  O5 O 0.68238 0.59731 0.03855 1.00000
  O6 O 0.56547 0.42219 0.52607 1.00000
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