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LiFeCo3O8

Alexandria ALEX

Alex-ID: agm005244037 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
LiFeCo3O8
Alex-ID
agm005244037
Elements
4
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
142.44
ų
Cell a
5.9605
Å
Cell b
5.9605
Å
Cell c
5.9605
Å
α angle
57.88
°
β angle
57.88
°
γ angle
57.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiFeCo3O8
Li
1.00 · 7.7%
Fe
1.00 · 7.7%
Co
3.00 · 23.1%
O
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0626
eV/atom
Formation energy
-1.4184
eV/atom
Corrected total energy
-89.8531
eV
Raw total energy
-75.8798
eV

Electronic Structure

Indirect band gap
0.7936
eV
Direct band gap
0.7936
eV
DOS at Fermi level
-0.0312
Total magnetisation
7.9999
μB

Additional Information

Prototype ID

ABC3D8_37_spg12

Decomposition

Li8FeCo15O32 Co3O4 LiO8 Fe2O3

Computed at

2023-05-06 13:28:32.223621

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: agm005244037).

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 agm005244037
data_agm005244037
_cell_length_a     5.96051
_cell_length_b     5.96051
_cell_length_c     5.96051
_cell_angle_alpha  57.87769
_cell_angle_beta   57.87769
_cell_angle_gamma  57.87769
_cell_volume       142.44421
_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
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  Co2 Co 0.50000 0.00000 0.50000 1.00000
  Co3 Co 0.00000 0.50000 0.50000 1.00000
  O1 O 0.71194 0.24334 0.24334 1.00000
  O2 O 0.26915 0.26915 0.26915 1.00000
  O3 O 0.24334 0.71194 0.24334 1.00000
  O4 O 0.24334 0.24334 0.71194 1.00000
  O5 O 0.75666 0.75666 0.28806 1.00000
  O6 O 0.75666 0.28806 0.75666 1.00000
  O7 O 0.73085 0.73085 0.73085 1.00000
  O8 O 0.28806 0.75666 0.75666 1.00000
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