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LiCo7O8

Alexandria ALEX

Alex-ID: agm005223544 · Space group: Fm-3m (#225)

Basic Information

Formula
LiCo7O8
Alex-ID
agm005223544
Elements
3
Sites
16
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
155.24
ų
Cell a
6.0326
Å
Cell b
6.0326
Å
Cell c
6.0326
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCo7O8
Li
1.00 · 6.3%
Co
7.00 · 43.8%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0989
eV/atom
Formation energy
-1.3102
eV/atom
Corrected total energy
-112.4099
eV
Raw total energy
-93.6735
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.1072
Total magnetisation
21.6771
μB

Additional Information

Prototype ID

AB7C8_4_spg225

Decomposition

CoO LiCoO2

Computed at

2023-05-07 05:02:38.838856

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: agm005223544).

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 agm005223544
data_agm005223544
_cell_length_a     6.03258
_cell_length_b     6.03258
_cell_length_c     6.03258
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       155.23692
_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 0.50000 0.00000 0.50000 1.00000
  Co2 Co 0.00000 0.50000 0.50000 1.00000
  Co3 Co 0.00000 0.00000 0.50000 1.00000
  Co4 Co 0.00000 0.50000 0.00000 1.00000
  Co5 Co 0.00000 0.00000 0.00000 1.00000
  Co6 Co 0.50000 0.50000 0.00000 1.00000
  Co7 Co 0.50000 0.00000 0.00000 1.00000
  O1 O 0.75000 0.75000 0.75000 1.00000
  O2 O 0.75813 0.24187 0.75813 1.00000
  O3 O 0.24187 0.75813 0.75813 1.00000
  O4 O 0.75813 0.75813 0.24187 1.00000
  O5 O 0.24187 0.24187 0.75813 1.00000
  O6 O 0.24187 0.75813 0.24187 1.00000
  O7 O 0.75813 0.24187 0.24187 1.00000
  O8 O 0.25000 0.25000 0.25000 1.00000
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