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Li(CoO2)4

Alexandria ALEX

Alex-ID: agm005268271 · Space group: C2/m (#12)

Basic Information

Formula
Li(CoO2)4
Alex-ID
agm005268271
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
137.40
ų
Cell a
5.6178
Å
Cell b
5.6178
Å
Cell c
5.3046
Å
α angle
73.33
°
β angle
73.33
°
γ angle
60.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(CoO2)4
Li
1.00 · 7.7%
Co
4.00 · 30.8%
O
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0686
eV/atom
Formation energy
-1.3166
eV/atom
Corrected total energy
-87.1902
eV
Raw total energy
-74.0759
eV

Electronic Structure

Indirect band gap
0.0080
eV
Direct band gap
0.0080
eV
DOS at Fermi level
2.1901
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

AB4C8_22_spg12

Decomposition

LiCoO2 Co3O4 LiO8

Computed at

2023-05-06 13:38:14.817766

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: agm005268271).

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 agm005268271
data_agm005268271
_cell_length_a     5.61783
_cell_length_b     5.61783
_cell_length_c     5.30455
_cell_angle_alpha  73.33102
_cell_angle_beta   73.33102
_cell_angle_gamma  60.46864
_cell_volume       137.40012
_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 0.50000 0.50000 0.50000 1.00000
  Co1 Co 0.75165 0.75165 0.98985 1.00000
  Co2 Co 0.25024 0.74976 0.00000 1.00000
  Co3 Co 0.74976 0.25024 0.00000 1.00000
  Co4 Co 0.24835 0.24835 0.01015 1.00000
  O1 O 0.88181 0.88181 0.18518 1.00000
  O2 O 0.38841 0.87367 0.19386 1.00000
  O3 O 0.87367 0.38841 0.19386 1.00000
  O4 O 0.38457 0.38457 0.19910 1.00000
  O5 O 0.11819 0.11819 0.81482 1.00000
  O6 O 0.61159 0.12633 0.80614 1.00000
  O7 O 0.12633 0.61159 0.80614 1.00000
  O8 O 0.61543 0.61543 0.80090 1.00000
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