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Li2CoO3

Alexandria ALEX

Alex-ID: agm005233100 · Space group: C2/m (#12)

Basic Information

Formula
Li2CoO3
Alex-ID
agm005233100
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
104.90
ų
Cell a
7.5475
Å
Cell b
7.5475
Å
Cell c
5.0017
Å
α angle
73.45
°
β angle
73.45
°
γ angle
22.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2CoO3
Li
4.00 · 33.3%
Co
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0705
eV/atom
Formation energy
-1.7242
eV/atom
Corrected total energy
-72.3427
eV
Raw total energy
-64.3809
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2166
eV
DOS at Fermi level
1.3052
Total magnetisation
6.0001
μB

Additional Information

Prototype ID

AB2C3_217_spg12

Decomposition

Li2CoO3

Computed at

2023-04-21 15:12:09.225951

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: agm005233100).

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 agm005233100
data_agm005233100
_cell_length_a     7.54753
_cell_length_b     7.54753
_cell_length_c     5.00174
_cell_angle_alpha  73.44641
_cell_angle_beta   73.44641
_cell_angle_gamma  22.62876
_cell_volume       104.89785
_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 0.66763 0.66763 0.50619 1.00000
  Li2 Li 0.00000 0.00000 0.50000 1.00000
  Li3 Li 0.33237 0.33237 0.49381 1.00000
  Li4 Li 0.50000 0.50000 0.00000 1.00000
  Co1 Co 0.83973 0.83973 0.98926 1.00000
  Co2 Co 0.16027 0.16027 0.01074 1.00000
  O1 O 0.58957 0.58957 0.24156 1.00000
  O2 O 0.90537 0.90537 0.22532 1.00000
  O3 O 0.24914 0.24914 0.21548 1.00000
  O4 O 0.75086 0.75086 0.78452 1.00000
  O5 O 0.09463 0.09463 0.77468 1.00000
  O6 O 0.41043 0.41043 0.75844 1.00000
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