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Li8(CoO2)5

Alexandria ALEX

Alex-ID: agm005258630 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Li8(CoO2)5
Alex-ID
agm005258630
Elements
3
Sites
23
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
251.30
ų
Cell a
5.3864
Å
Cell b
5.3864
Å
Cell c
14.3298
Å
α angle
74.66
°
β angle
74.66
°
γ angle
39.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li8(CoO2)5
Li
8.00 · 34.8%
Co
5.00 · 21.7%
O
10.00 · 43.5%

Energy & Stability

Energy above hull
0.0844
eV/atom
Formation energy
-1.6882
eV/atom
Corrected total energy
-139.3410
eV
Raw total energy
-122.9481
eV

Electronic Structure

Indirect band gap
0.1338
eV
Direct band gap
0.2990
eV
DOS at Fermi level
2.2635
Total magnetisation
13.0245
μB

Additional Information

Prototype ID

A5B8C10_9_spg12

Decomposition

Li6CoO4 LiCoO2 Co

Computed at

2023-05-09 09:49:13.440486

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: agm005258630).

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 agm005258630
data_agm005258630
_cell_length_a     5.38643
_cell_length_b     5.38643
_cell_length_c     14.32977
_cell_angle_alpha  74.66391
_cell_angle_beta   74.66391
_cell_angle_gamma  39.02981
_cell_volume       251.29548
_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 0.78193 0.78193 0.94056 1.00000
  Li2 Li 0.21807 0.21807 0.05944 1.00000
  Li3 Li 0.22512 0.22512 0.84443 1.00000
  Li4 Li 0.21627 0.21627 0.66968 1.00000
  Li5 Li 0.78827 0.78827 0.54715 1.00000
  Li6 Li 0.78373 0.78373 0.33032 1.00000
  Li7 Li 0.77488 0.77488 0.15557 1.00000
  Li8 Li 0.21173 0.21173 0.45285 1.00000
  Co1 Co 0.49988 0.49988 0.40109 1.00000
  Co2 Co 0.49832 0.49832 0.20016 1.00000
  Co3 Co 0.50000 0.50000 0.00000 1.00000
  Co4 Co 0.50012 0.50012 0.59891 1.00000
  Co5 Co 0.50168 0.50168 0.79984 1.00000
  O1 O 0.37470 0.37470 0.71619 1.00000
  O2 O 0.62530 0.62530 0.28381 1.00000
  O3 O 0.64254 0.64254 0.07424 1.00000
  O4 O 0.63711 0.63711 0.87198 1.00000
  O5 O 0.36584 0.36584 0.52696 1.00000
  O6 O 0.63467 0.63467 0.66224 1.00000
  O7 O 0.36533 0.36533 0.33776 1.00000
  O8 O 0.36289 0.36289 0.12802 1.00000
  O9 O 0.35746 0.35746 0.92576 1.00000
  O10 O 0.63416 0.63416 0.47304 1.00000
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