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Li2(CoO2)3

Alexandria ALEX

Alex-ID: agm005508498 · Space group: C2/m (#12)

Basic Information

Formula
Li2(CoO2)3
Alex-ID
agm005508498
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
99.11
ų
Cell a
4.8902
Å
Cell b
4.8902
Å
Cell c
5.0570
Å
α angle
80.68
°
β angle
80.68
°
γ angle
119.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2(CoO2)3
Li
2.00 · 18.2%
Co
3.00 · 27.3%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0237
eV/atom
Formation energy
-1.5921
eV/atom
Corrected total energy
-72.4608
eV
Raw total energy
-62.6250
eV

Electronic Structure

Indirect band gap
0.0594
eV
Direct band gap
0.1195
eV
DOS at Fermi level
1.7548
Total magnetisation
1.0041
μB

Additional Information

Prototype ID

A2B3C6_107_spg12

Decomposition

LiCoO2 Co3O4 LiO8

Computed at

2023-03-15 10:28:59.993235

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: agm005508498).

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 agm005508498
data_agm005508498
_cell_length_a     4.89020
_cell_length_b     4.89020
_cell_length_c     5.05699
_cell_angle_alpha  80.67987
_cell_angle_beta   80.67987
_cell_angle_gamma  119.97469
_cell_volume       99.11479
_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 0.33431 0.66569 0.00000 1.00000
  Li2 Li 0.66569 0.33431 0.00000 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Co2 Co 0.16504 0.83496 0.50000 1.00000
  Co3 Co 0.83496 0.16504 0.50000 1.00000
  O1 O 0.75913 0.75913 0.70900 1.00000
  O2 O 0.56324 0.90397 0.29357 1.00000
  O3 O 0.24087 0.24087 0.29100 1.00000
  O4 O 0.09603 0.43676 0.70643 1.00000
  O5 O 0.90397 0.56324 0.29357 1.00000
  O6 O 0.43676 0.09603 0.70643 1.00000
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