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LiFeCoO4

Alexandria ALEX

Alex-ID: agm005264029 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
LiFeCoO4
Alex-ID
agm005264029
Elements
4
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
142.66
ų
Cell a
5.8537
Å
Cell b
5.8537
Å
Cell c
5.8537
Å
α angle
120.35
°
β angle
118.83
°
γ angle
90.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiFeCoO4
Li
2.00 · 14.3%
Fe
2.00 · 14.3%
Co
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0383
eV/atom
Formation energy
-1.6658
eV/atom
Corrected total energy
-97.9879
eV
Raw total energy
-83.1555
eV

Electronic Structure

Indirect band gap
0.4236
eV
Direct band gap
0.4236
eV
DOS at Fermi level
-0.0632
Total magnetisation
11.9986
μB

Additional Information

Prototype ID

ABCD4_1_spg74

Decomposition

Li8FeCo15O32 LiCoO2 LiO8 Fe2O3

Computed at

2023-05-06 16:15:05.047227

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: agm005264029).

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 agm005264029
data_agm005264029
_cell_length_a     5.85367
_cell_length_b     5.85367
_cell_length_c     5.85367
_cell_angle_alpha  120.35280
_cell_angle_beta   118.83051
_cell_angle_gamma  90.71374
_cell_volume       142.66269
_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 0.50000 0.50000 1.00000
  Li2 Li 0.50000 0.50000 0.00000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.50000 0.00000 0.50000 1.00000
  Co1 Co 0.50000 0.00000 0.00000 1.00000
  Co2 Co 0.50000 0.50000 0.50000 1.00000
  O1 O 0.70482 0.24698 0.45784 1.00000
  O2 O 0.27039 0.78009 0.00970 1.00000
  O3 O 0.71086 0.75302 0.95784 1.00000
  O4 O 0.27039 0.26069 0.49030 1.00000
  O5 O 0.72961 0.73931 0.50970 1.00000
  O6 O 0.28914 0.24698 0.04216 1.00000
  O7 O 0.72961 0.21991 0.99030 1.00000
  O8 O 0.29518 0.75302 0.54216 1.00000
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