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Li(CoO2)2

Alexandria ALEX

Alex-ID: agm005232170 · Space group: C2/m (#12)

Basic Information

Formula
Li(CoO2)2
Alex-ID
agm005232170
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
134.83
ų
Cell a
9.9481
Å
Cell b
9.9481
Å
Cell c
4.8571
Å
α angle
86.72
°
β angle
86.72
°
γ angle
16.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(CoO2)2
Li
2.00 · 14.3%
Co
4.00 · 28.6%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0364
eV/atom
Formation energy
-1.4937
eV/atom
Corrected total energy
-92.9002
eV
Raw total energy
-79.7859
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3060
eV
DOS at Fermi level
2.1949
Total magnetisation
2.0036
μB

Additional Information

Prototype ID

AB2C4_818_spg12

Decomposition

LiCoO2 Co3O4 LiO8

Computed at

2023-05-06 16:27:31.591556

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: agm005232170).

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 agm005232170
data_agm005232170
_cell_length_a     9.94806
_cell_length_b     9.94806
_cell_length_c     4.85715
_cell_angle_alpha  86.71603
_cell_angle_beta   86.71603
_cell_angle_gamma  16.31762
_cell_volume       134.82695
_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 0.87574 0.87574 0.21843 1.00000
  Li2 Li 0.12426 0.12426 0.78157 1.00000
  Co1 Co 0.74629 0.74629 0.25363 1.00000
  Co2 Co 0.25371 0.25371 0.74637 1.00000
  Co3 Co 0.50000 0.50000 0.00000 1.00000
  Co4 Co 0.00000 0.00000 0.50000 1.00000
  O1 O 0.29959 0.29959 0.08105 1.00000
  O2 O 0.80018 0.80018 0.56278 1.00000
  O3 O 0.70041 0.70041 0.91895 1.00000
  O4 O 0.19982 0.19982 0.43722 1.00000
  O5 O 0.55132 0.55132 0.66084 1.00000
  O6 O 0.04978 0.04978 0.14887 1.00000
  O7 O 0.44868 0.44868 0.33916 1.00000
  O8 O 0.95022 0.95022 0.85113 1.00000
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