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Li5Co3O8

Alexandria ALEX

Alex-ID: agm005291047 · Space group: C2/m (#12)

Basic Information

Formula
Li5Co3O8
Alex-ID
agm005291047
Elements
3
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
132.45
ų
Cell a
9.5869
Å
Cell b
9.5869
Å
Cell c
4.9390
Å
α angle
86.35
°
β angle
86.35
°
γ angle
17.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5Co3O8
Li
5.00 · 31.3%
Co
3.00 · 18.8%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0415
eV/atom
Formation energy
-1.7459
eV/atom
Corrected total energy
-98.5408
eV
Raw total energy
-87.3004
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1964
eV
DOS at Fermi level
4.2062
Total magnetisation
2.0457
μB

Additional Information

Prototype ID

A3B5C8_23_spg12

Decomposition

Li2CoO3 LiCoO2

Computed at

2023-05-07 04:42:12.849157

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: agm005291047).

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 agm005291047
data_agm005291047
_cell_length_a     9.58695
_cell_length_b     9.58695
_cell_length_c     4.93897
_cell_angle_alpha  86.35136
_cell_angle_beta   86.35136
_cell_angle_gamma  17.00092
_cell_volume       132.45065
_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 0.87888 0.87888 0.38937 1.00000
  Li2 Li 0.12112 0.12112 0.61063 1.00000
  Li3 Li 0.37553 0.37553 0.88508 1.00000
  Li4 Li 0.62447 0.62447 0.11492 1.00000
  Li5 Li 0.50000 0.50000 0.50000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.24970 0.24970 0.25046 1.00000
  Co3 Co 0.75030 0.75030 0.74954 1.00000
  O1 O 0.44490 0.44490 0.17114 1.00000
  O2 O 0.69562 0.69562 0.43224 1.00000
  O3 O 0.94190 0.94190 0.72190 1.00000
  O4 O 0.19671 0.19671 0.92857 1.00000
  O5 O 0.30438 0.30438 0.56776 1.00000
  O6 O 0.55510 0.55510 0.82886 1.00000
  O7 O 0.80329 0.80329 0.07143 1.00000
  O8 O 0.05810 0.05810 0.27810 1.00000
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