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Li(CoO2)2

Alexandria ALEX

Alex-ID: agm005487231 · Space group: R3m (#160)

Basic Information

Formula
Li(CoO2)2
Alex-ID
agm005487231
Elements
3
Sites
7
Space group
R3m (#160)
Crystal system
trigonal
Volume
67.11
ų
Cell a
9.8472
Å
Cell b
9.8472
Å
Cell c
9.8472
Å
α angle
16.49
°
β angle
16.49
°
γ angle
16.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(CoO2)2
Li
1.00 · 14.3%
Co
2.00 · 28.6%
O
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0914
eV/atom
Formation energy
-1.4387
eV/atom
Corrected total energy
-46.0654
eV
Raw total energy
-39.5083
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0447
eV
DOS at Fermi level
1.1980
Total magnetisation
1.0056
μB

Additional Information

Prototype ID

AB2C4_819_spg160

Decomposition

LiCoO2 Co3O4 LiO8

Computed at

2023-03-17 23:53:30.221422

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: agm005487231).

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 agm005487231
data_agm005487231
_cell_length_a     9.84719
_cell_length_b     9.84719
_cell_length_c     9.84719
_cell_angle_alpha  16.49283
_cell_angle_beta   16.49283
_cell_angle_gamma  16.49283
_cell_volume       67.10767
_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 0.08596 0.08596 0.08596 1.00000
  Co1 Co 0.50058 0.50058 0.50058 1.00000
  Co2 Co 0.00019 0.00019 0.00019 1.00000
  O1 O 0.63657 0.63657 0.63657 1.00000
  O2 O 0.37057 0.37057 0.37057 1.00000
  O3 O 0.79697 0.79697 0.79697 1.00000
  O4 O 0.19765 0.19765 0.19765 1.00000
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