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LiCo4O5

Alexandria ALEX

Alex-ID: agm005507883 · Space group: I4/m (#87)

Basic Information

Formula
LiCo4O5
Alex-ID
agm005507883
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
94.48
ų
Cell a
5.1838
Å
Cell b
5.1838
Å
Cell c
5.1838
Å
α angle
99.49
°
β angle
99.49
°
γ angle
132.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCo4O5
Li
1.00 · 10.0%
Co
4.00 · 40.0%
O
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0684
eV/atom
Formation energy
-1.4120
eV/atom
Corrected total energy
-69.3196
eV
Raw total energy
-58.3122
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
3.2045
Total magnetisation
10.9971
μB

Additional Information

Prototype ID

AB4C5_3_spg79

Decomposition

CoO LiCoO2

Computed at

2023-03-20 07:04:19.566352

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: agm005507883).

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 agm005507883
data_agm005507883
_cell_length_a     5.18377
_cell_length_b     5.18377
_cell_length_c     5.18377
_cell_angle_alpha  99.49172
_cell_angle_beta   99.49172
_cell_angle_gamma  132.08172
_cell_volume       94.47551
_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 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.60120 0.20459 0.80579 1.00000
  Co2 Co 0.20459 0.39880 0.60339 1.00000
  Co3 Co 0.79541 0.60120 0.39661 1.00000
  Co4 Co 0.39880 0.79541 0.19421 1.00000
  O1 O 0.69167 0.89730 0.58897 1.00000
  O2 O 0.30833 0.10270 0.41103 1.00000
  O3 O 0.89730 0.30833 0.20563 1.00000
  O4 O 0.50000 0.50000 0.00000 1.00000
  O5 O 0.10270 0.69167 0.79437 1.00000
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