Navigation

HEAS Data Platform · Materials Science Database

Li3Co2NiO6

Alexandria ALEX

Alex-ID: agm003210312 · Space group: P-1 (#2)

Basic Information

Formula
Li3Co2NiO6
Alex-ID
agm003210312
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
100.58
ų
Cell a
6.4388
Å
Cell b
2.8556
Å
Cell c
5.7788
Å
α angle
91.10
°
β angle
103.95
°
γ angle
77.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Co2NiO6
Li
3.00 · 25.0%
Co
2.00 · 16.7%
Ni
1.00 · 8.3%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0037
eV/atom
Formation energy
-1.6309
eV/atom
Corrected total energy
-75.0931
eV
Raw total energy
-64.9674
eV

Electronic Structure

Indirect band gap
0.4104
eV
Direct band gap
0.6577
eV
DOS at Fermi level
-0.0704
Total magnetisation
0.9672
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

LiNi5O6 Li2CoO3 LiCoO2

Computed at

2021-12-04 06:25:25.178738

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: agm003210312).

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 agm003210312
data_agm003210312
_cell_length_a     6.43884
_cell_length_b     2.85556
_cell_length_c     5.77884
_cell_angle_alpha  91.10202
_cell_angle_beta   103.94670
_cell_angle_gamma  77.40810
_cell_volume       100.57781
_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 0.99748 0.99630 0.49806 1.00000
  Li2 Li 0.33225 0.33252 0.83124 1.00000
  Li3 Li 0.66747 0.66860 0.16431 1.00000
  Co1 Co 0.99801 0.00596 0.99671 1.00000
  Co2 Co 0.66678 0.65888 0.66564 1.00000
  Ni1 Ni 0.33241 0.33212 0.33130 1.00000
  O1 O 0.00618 0.51338 0.22536 1.00000
  O2 O 0.34945 0.79281 0.57171 1.00000
  O3 O 0.68110 0.16037 0.89616 1.00000
  O4 O 0.31535 0.87188 0.09074 1.00000
  O5 O 0.65861 0.15146 0.43699 1.00000
  O6 O 0.98368 0.50444 0.76616 1.00000
Get direct link