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LiCo2CuO6

Alexandria ALEX

Alex-ID: agm005508204 · Space group: C2/m (#12)

Basic Information

Formula
LiCo2CuO6
Alex-ID
agm005508204
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
103.70
ų
Cell a
6.5108
Å
Cell b
6.5108
Å
Cell c
5.9127
Å
α angle
75.92
°
β angle
75.92
°
γ angle
25.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCo2CuO6
Li
1.00 · 10.0%
Co
2.00 · 20.0%
Cu
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1022
eV/atom
Formation energy
-1.2102
eV/atom
Corrected total energy
-62.1729
eV
Raw total energy
-54.2111
eV

Electronic Structure

Indirect band gap
0.0049
eV
Direct band gap
0.2308
eV
DOS at Fermi level
1.2677
Total magnetisation
3.9081
μB

Additional Information

Prototype ID

ABC2D6_34_spg8

Decomposition

Cu5O6 LiCoO2 LiO8 Co3O4

Computed at

2023-03-20 07:04:55.757164

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: agm005508204).

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 agm005508204
data_agm005508204
_cell_length_a     6.51079
_cell_length_b     6.51079
_cell_length_c     5.91269
_cell_angle_alpha  75.92194
_cell_angle_beta   75.92194
_cell_angle_gamma  25.29219
_cell_volume       103.70205
_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 0.32759 0.32759 0.82793 1.00000
  Co2 Co 0.67241 0.67241 0.17207 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  O1 O 0.83623 0.83623 0.62054 1.00000
  O2 O 0.51968 0.51968 0.25530 1.00000
  O3 O 0.17462 0.17462 0.95412 1.00000
  O4 O 0.48032 0.48032 0.74470 1.00000
  O5 O 0.16377 0.16377 0.37946 1.00000
  O6 O 0.82538 0.82538 0.04588 1.00000
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