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HEAS Data Platform · Materials Science Database

LiCo3NiO8

Alexandria ALEX

Alex-ID: agm005266863 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
LiCo3NiO8
Alex-ID
agm005266863
Elements
4
Sites
26
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
281.06
ų
Cell a
5.6682
Å
Cell b
5.6682
Å
Cell c
10.5325
Å
α angle
74.57
°
β angle
74.57
°
γ angle
60.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCo3NiO8
Li
2.00 · 7.7%
Co
6.00 · 23.1%
Ni
2.00 · 7.7%
O
16.00 · 61.5%

Energy & Stability

Energy above hull
0.0831
eV/atom
Formation energy
-1.2013
eV/atom
Corrected total energy
-168.7041
eV
Raw total energy
-141.8954
eV

Electronic Structure

Indirect band gap
0.1646
eV
Direct band gap
0.6055
eV
DOS at Fermi level
0.3679
Total magnetisation
8.0006
μB

Additional Information

Prototype ID

ABC3D8_55_spg15

Decomposition

LiCoO2 LiO8 Co3O4 NiO

Computed at

2023-05-10 14:53:14.382275

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: agm005266863).

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 agm005266863
data_agm005266863
_cell_length_a     5.66816
_cell_length_b     5.66816
_cell_length_c     10.53247
_cell_angle_alpha  74.56929
_cell_angle_beta   74.56929
_cell_angle_gamma  60.83265
_cell_volume       281.06380
_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 0.76246 0.23754 0.25000 1.00000
  Li2 Li 0.23754 0.76246 0.75000 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  Co2 Co 0.00000 0.50000 0.00000 1.00000
  Co3 Co 0.50000 0.50000 0.50000 1.00000
  Co4 Co 0.00000 0.00000 0.50000 1.00000
  Co5 Co 0.50000 0.00000 0.50000 1.00000
  Co6 Co 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.00000 0.50000 0.50000 1.00000
  Ni2 Ni 0.50000 0.00000 0.00000 1.00000
  O1 O 0.36622 0.86197 0.40479 1.00000
  O2 O 0.86197 0.36622 0.90479 1.00000
  O3 O 0.13803 0.63378 0.09521 1.00000
  O4 O 0.63378 0.13803 0.59521 1.00000
  O5 O 0.37089 0.36021 0.40452 1.00000
  O6 O 0.89877 0.85131 0.89772 1.00000
  O7 O 0.85131 0.89877 0.39772 1.00000
  O8 O 0.36021 0.37089 0.90452 1.00000
  O9 O 0.86348 0.36106 0.40510 1.00000
  O10 O 0.36106 0.86348 0.90510 1.00000
  O11 O 0.63894 0.13652 0.09490 1.00000
  O12 O 0.13652 0.63894 0.59490 1.00000
  O13 O 0.63979 0.62911 0.09548 1.00000
  O14 O 0.14869 0.10123 0.60228 1.00000
  O15 O 0.10123 0.14869 0.10228 1.00000
  O16 O 0.62911 0.63979 0.59548 1.00000
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