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Li5Co3O8

Alexandria ALEX

Alex-ID: agm005258477 · Space group: P-1 (#2)

Basic Information

Formula
Li5Co3O8
Alex-ID
agm005258477
Elements
3
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
140.66
ų
Cell a
2.9779
Å
Cell b
5.0574
Å
Cell c
9.8747
Å
α angle
101.20
°
β angle
92.48
°
γ angle
104.37
°

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
0.0748
eV/atom
Formation energy
-1.7127
eV/atom
Corrected total energy
-98.0089
eV
Raw total energy
-86.7686
eV

Electronic Structure

Indirect band gap
0.2875
eV
Direct band gap
0.4374
eV
DOS at Fermi level
0.0314
Total magnetisation
8.0112
μB

Additional Information

Prototype ID

A3B5C8_27_spg2

Decomposition

Li2CoO3 LiCoO2

Computed at

2023-05-07 04:34:28.722867

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: agm005258477).

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 agm005258477
data_agm005258477
_cell_length_a     2.97790
_cell_length_b     5.05739
_cell_length_c     9.87469
_cell_angle_alpha  101.20205
_cell_angle_beta   92.48457
_cell_angle_gamma  104.37078
_cell_volume       140.66126
_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 0.75684 0.49793 0.87460 1.00000
  Li2 Li 0.24316 0.50207 0.12540 1.00000
  Li3 Li 0.74910 0.51268 0.37435 1.00000
  Li4 Li 0.25090 0.48732 0.62565 1.00000
  Li5 Li 0.50000 0.00000 0.50000 1.00000
  Co1 Co 0.00970 0.99656 0.74103 1.00000
  Co2 Co 0.99030 0.00344 0.25897 1.00000
  Co3 Co 0.50000 0.00000 0.00000 1.00000
  O1 O 0.36103 0.77284 0.82079 1.00000
  O2 O 0.85965 0.78061 0.07263 1.00000
  O3 O 0.34756 0.77342 0.30712 1.00000
  O4 O 0.88357 0.76072 0.58233 1.00000
  O5 O 0.14035 0.21939 0.92737 1.00000
  O6 O 0.63897 0.22716 0.17921 1.00000
  O7 O 0.11643 0.23928 0.41767 1.00000
  O8 O 0.65244 0.22658 0.69288 1.00000
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