Navigation

HEAS Data Platform · Materials Science Database

Li3(CoO2)4

Alexandria ALEX

Alex-ID: agm005243762 · Space group: P-1 (#2)

Basic Information

Formula
Li3(CoO2)4
Alex-ID
agm005243762
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
139.25
ų
Cell a
5.8530
Å
Cell b
5.7838
Å
Cell c
5.8859
Å
α angle
118.96
°
β angle
93.58
°
γ angle
119.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3(CoO2)4
Li
3.00 · 20.0%
Co
4.00 · 26.7%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1135
eV/atom
Formation energy
-1.5422
eV/atom
Corrected total energy
-97.0352
eV
Raw total energy
-83.9209
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3041
eV
DOS at Fermi level
0.5848
Total magnetisation
8.9889
μB

Additional Information

Prototype ID

A3B4C8_5_spg12

Decomposition

LiCoO2 Co3O4 LiO8

Computed at

2024-10-17 17:44:43

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: agm005243762).

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 agm005243762
data_agm005243762
_cell_length_a     5.85299
_cell_length_b     5.78376
_cell_length_c     5.88591
_cell_angle_alpha  118.95897
_cell_angle_beta   93.58451
_cell_angle_gamma  119.56051
_cell_volume       139.24865
_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 0.49882 0.00026 0.00150 1.00000
  Li2 Li 0.99863 0.99968 0.50106 1.00000
  Li3 Li 0.49822 0.50009 0.00124 1.00000
  Co1 Co 0.99855 0.50001 0.50160 1.00000
  Co2 Co 0.99860 0.00005 0.00155 1.00000
  Co3 Co 0.49859 0.50005 0.50156 1.00000
  Co4 Co 0.49869 0.00011 0.50164 1.00000
  O1 O 0.74183 0.96083 0.74191 1.00000
  O2 O 0.73524 0.49963 0.30261 1.00000
  O3 O 0.26398 0.97314 0.71034 1.00000
  O4 O 0.26368 0.48211 0.24584 1.00000
  O5 O 0.73345 0.51793 0.75729 1.00000
  O6 O 0.73314 0.02684 0.29270 1.00000
  O7 O 0.26191 0.50039 0.70054 1.00000
  O8 O 0.25536 0.03924 0.26119 1.00000
Get direct link