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Li3Fe(CoO3)2

Alexandria ALEX

Alex-ID: agm005288983 · Space group: C2/m (#12)

Basic Information

Formula
Li3Fe(CoO3)2
Alex-ID
agm005288983
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
109.84
ų
Cell a
6.4541
Å
Cell b
6.4541
Å
Cell c
5.9980
Å
α angle
75.47
°
β angle
75.47
°
γ angle
27.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Fe(CoO3)2
Li
3.00 · 25.0%
Fe
1.00 · 8.3%
Co
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1436
eV/atom
Formation energy
-1.7189
eV/atom
Corrected total energy
-78.8274
eV
Raw total energy
-68.1326
eV

Electronic Structure

Indirect band gap
0.8082
eV
Direct band gap
0.9140
eV
DOS at Fermi level
-0.0638
Total magnetisation
10.9896
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Li5Fe4CoO10 LiCoO2

Computed at

2023-04-21 15:32:25.161452

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: agm005288983).

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 agm005288983
data_agm005288983
_cell_length_a     6.45413
_cell_length_b     6.45413
_cell_length_c     5.99805
_cell_angle_alpha  75.47308
_cell_angle_beta   75.47308
_cell_angle_gamma  27.06618
_cell_volume       109.83925
_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 0.33352 0.33352 0.33563 1.00000
  Li2 Li 0.00000 0.00000 0.00000 1.00000
  Li3 Li 0.66648 0.66648 0.66437 1.00000
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  Co1 Co 0.33252 0.33252 0.83403 1.00000
  Co2 Co 0.66748 0.66748 0.16597 1.00000
  O1 O 0.84078 0.84078 0.59014 1.00000
  O2 O 0.50734 0.50734 0.25735 1.00000
  O3 O 0.17388 0.17388 0.92219 1.00000
  O4 O 0.49266 0.49266 0.74265 1.00000
  O5 O 0.15922 0.15922 0.40986 1.00000
  O6 O 0.82612 0.82612 0.07781 1.00000
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