Li3(CoO2)4

Alexandria ALEX

Alex-ID: agm005228339 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

Li3(CoO2)4

Alex-ID

agm005228339

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

271.14

Å³

Cell a

5.7305

Cell b

5.7305

Cell c

10.3333

α angle

71.65

β angle

71.65

γ angle

58.99

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li3(CoO2)4

6.00 · 20.0%

8.00 · 26.7%

16.00 · 53.3%

Energy & Stability

Energy above hull

0.0432

eV/atom

Formation energy

-1.6125

eV/atom

Corrected total energy

-196.1804

Raw total energy

-169.9517

Electronic Structure

Indirect band gap

0.1034

Direct band gap

0.3761

DOS at Fermi level

0.1126

Total magnetisation

6.0929

μB

Additional Information

Prototype ID

A3B4C8_4_spg1

Decomposition

LiCoO2 Co3O4 LiO8

Computed at

2023-05-14 04:22:11.458287

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: agm005228339).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005228339
data_agm005228339
_cell_length_a     5.73047
_cell_length_b     5.73047
_cell_length_c     10.33333
_cell_angle_alpha  71.64802
_cell_angle_beta   71.64802
_cell_angle_gamma  58.99014
_cell_volume       271.13691
_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 0.75538 0.77089 0.75492 1.00000
  Li2 Li 0.24462 0.22911 0.24508 1.00000
  Li3 Li 0.22911 0.24462 0.74508 1.00000
  Li4 Li 0.77089 0.75538 0.25492 1.00000
  Li5 Li 0.25577 0.74423 0.75000 1.00000
  Li6 Li 0.74423 0.25577 0.25000 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  Co2 Co 0.50000 0.00000 0.00000 1.00000
  Co3 Co 0.50000 0.50000 0.50000 1.00000
  Co4 Co 0.50000 0.00000 0.50000 1.00000
  Co5 Co 0.00000 0.50000 0.00000 1.00000
  Co6 Co 0.00000 0.00000 0.50000 1.00000
  Co7 Co 0.00000 0.50000 0.50000 1.00000
  Co8 Co 0.00000 0.00000 0.00000 1.00000
  O1 O 0.14302 0.63464 0.61570 1.00000
  O2 O 0.63464 0.14302 0.11570 1.00000
  O3 O 0.85698 0.36536 0.38430 1.00000
  O4 O 0.36536 0.85698 0.88430 1.00000
  O5 O 0.12749 0.13051 0.60225 1.00000
  O6 O 0.62755 0.62612 0.10080 1.00000
  O7 O 0.37388 0.37245 0.39920 1.00000
  O8 O 0.86949 0.87251 0.89775 1.00000
  O9 O 0.62352 0.12697 0.60406 1.00000
  O10 O 0.12697 0.62352 0.10406 1.00000
  O11 O 0.37648 0.87303 0.39594 1.00000
  O12 O 0.87303 0.37648 0.89594 1.00000
  O13 O 0.62612 0.62755 0.60080 1.00000
  O14 O 0.13051 0.12749 0.10225 1.00000
  O15 O 0.87251 0.86949 0.39775 1.00000
  O16 O 0.37245 0.37388 0.89920 1.00000

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