Navigation

HEAS Data Platform · Materials Science Database

Li4Fe5CoO12

Alexandria ALEX

Alex-ID: agm005279367 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Li4Fe5CoO12
Alex-ID
agm005279367
Elements
4
Sites
22
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
234.33
ų
Cell a
5.1057
Å
Cell b
5.1057
Å
Cell c
10.4236
Å
α angle
93.67
°
β angle
93.67
°
γ angle
119.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Fe5CoO12
Li
4.00 · 18.2%
Fe
5.00 · 22.7%
Co
1.00 · 4.5%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.1824
eV/atom
Formation energy
-1.7027
eV/atom
Corrected total energy
-154.0513
eV
Raw total energy
-130.0848
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
4.9774
Total magnetisation
7.0304
μB

Additional Information

Prototype ID

AB4C5D12_6_spg12

Decomposition

Li5Fe4CoO10 LiCoO2 LiO8 Fe2O3

Computed at

2023-05-09 01:38:55.382399

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: agm005279367).

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 agm005279367
data_agm005279367
_cell_length_a     5.10574
_cell_length_b     5.10574
_cell_length_c     10.42356
_cell_angle_alpha  93.66807
_cell_angle_beta   93.66807
_cell_angle_gamma  119.60648
_cell_volume       234.33143
_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 0.62309 0.95417 0.28237 1.00000
  Li2 Li 0.04583 0.37691 0.71763 1.00000
  Li3 Li 0.95417 0.62309 0.28237 1.00000
  Li4 Li 0.37691 0.04583 0.71763 1.00000
  Fe1 Fe 0.83551 0.16449 0.00000 1.00000
  Fe2 Fe 0.33646 0.66354 0.50000 1.00000
  Fe3 Fe 0.66354 0.33646 0.50000 1.00000
  Fe4 Fe 0.16449 0.83551 0.00000 1.00000
  Fe5 Fe 0.50000 0.50000 0.00000 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  O1 O 0.69627 0.03389 0.60659 1.00000
  O2 O 0.96611 0.30373 0.39341 1.00000
  O3 O 0.48032 0.14164 0.90477 1.00000
  O4 O 0.14164 0.48032 0.90477 1.00000
  O5 O 0.85836 0.51968 0.09523 1.00000
  O6 O 0.16719 0.16719 0.09693 1.00000
  O7 O 0.51968 0.85836 0.09523 1.00000
  O8 O 0.03389 0.69627 0.60659 1.00000
  O9 O 0.33483 0.33483 0.60420 1.00000
  O10 O 0.30373 0.96611 0.39341 1.00000
  O11 O 0.66517 0.66517 0.39580 1.00000
  O12 O 0.83281 0.83281 0.90307 1.00000
Get direct link