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Li(CoO2)3

Alexandria ALEX

Alex-ID: agm005284622 · Space group: C2/m (#12)

Basic Information

Formula
Li(CoO2)3
Alex-ID
agm005284622
Elements
3
Sites
20
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
206.67
ų
Cell a
6.5868
Å
Cell b
6.5868
Å
Cell c
4.9068
Å
α angle
83.05
°
β angle
83.05
°
γ angle
79.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(CoO2)3
Li
2.00 · 10.0%
Co
6.00 · 30.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0437
eV/atom
Formation energy
-1.3922
eV/atom
Corrected total energy
-133.9130
eV
Raw total energy
-114.2415
eV

Electronic Structure

Indirect band gap
0.6436
eV
Direct band gap
0.7575
eV
DOS at Fermi level
-0.2655
Total magnetisation
3.9413
μB

Additional Information

Prototype ID

AB3C6_1059_spg12

Decomposition

LiCoO2 Co3O4 LiO8

Computed at

2023-05-08 05:17:58.318073

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: agm005284622).

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 agm005284622
data_agm005284622
_cell_length_a     6.58680
_cell_length_b     6.58680
_cell_length_c     4.90685
_cell_angle_alpha  83.05036
_cell_angle_beta   83.05036
_cell_angle_gamma  79.42381
_cell_volume       206.66668
_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 0.74672 0.74672 0.78652 1.00000
  Li2 Li 0.25328 0.25328 0.21348 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.50000 0.50000 0.50000 1.00000
  Co3 Co 0.83201 0.16799 0.50000 1.00000
  Co4 Co 0.33256 0.66744 0.00000 1.00000
  Co5 Co 0.66744 0.33256 0.00000 1.00000
  Co6 Co 0.16799 0.83201 0.50000 1.00000
  O1 O 0.59705 0.59705 0.13237 1.00000
  O2 O 0.09697 0.09697 0.63079 1.00000
  O3 O 0.40295 0.40295 0.86763 1.00000
  O4 O 0.90303 0.90303 0.36921 1.00000
  O5 O 0.23779 0.56776 0.36432 1.00000
  O6 O 0.74069 0.06278 0.85995 1.00000
  O7 O 0.76221 0.43224 0.63568 1.00000
  O8 O 0.25931 0.93722 0.14005 1.00000
  O9 O 0.43224 0.76221 0.63568 1.00000
  O10 O 0.93722 0.25931 0.14005 1.00000
  O11 O 0.56776 0.23779 0.36432 1.00000
  O12 O 0.06278 0.74069 0.85995 1.00000
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