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Li2CoO3

Alexandria ALEX

Alex-ID: agm005235015 · Space group: P-1 (#2)

Basic Information

Formula
Li2CoO3
Alex-ID
agm005235015
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
105.09
ų
Cell a
2.9791
Å
Cell b
5.9600
Å
Cell c
6.3084
Å
α angle
103.73
°
β angle
103.53
°
γ angle
93.03
°

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
0.0708
eV/atom
Formation energy
-1.7239
eV/atom
Corrected total energy
-72.3391
eV
Raw total energy
-64.3773
eV

Electronic Structure

Indirect band gap
0.1585
eV
Direct band gap
0.3130
eV
DOS at Fermi level
0.3952
Total magnetisation
5.9999
μB

Additional Information

Prototype ID

AB2C3_32_spg12

Decomposition

Li2CoO3

Computed at

2023-04-21 15:14:41.458516

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: agm005235015).

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 agm005235015
data_agm005235015
_cell_length_a     2.97905
_cell_length_b     5.96002
_cell_length_c     6.30839
_cell_angle_alpha  103.73188
_cell_angle_beta   103.53171
_cell_angle_gamma  93.02644
_cell_volume       105.08670
_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 0.65864 0.33986 0.82665 1.00000
  Li2 Li 0.34136 0.66014 0.17335 1.00000
  Li3 Li 0.00000 0.00000 0.50000 1.00000
  Li4 Li 0.00000 0.50000 0.50000 1.00000
  Co1 Co 0.67060 0.82039 0.82491 1.00000
  Co2 Co 0.32940 0.17961 0.17509 1.00000
  O1 O 0.20105 0.60388 0.83552 1.00000
  O2 O 0.84843 0.92373 0.14379 1.00000
  O3 O 0.48132 0.23580 0.46779 1.00000
  O4 O 0.15157 0.07627 0.85621 1.00000
  O5 O 0.79895 0.39612 0.16448 1.00000
  O6 O 0.51868 0.76420 0.53221 1.00000
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