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Li2Fe(CoO3)2

Alexandria ALEX

Alex-ID: agm005252511 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Li2Fe(CoO3)2
Alex-ID
agm005252511
Elements
4
Sites
22
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
210.94
ų
Cell a
9.8426
Å
Cell b
4.9827
Å
Cell c
4.9728
Å
α angle
59.88
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Fe(CoO3)2
Li
4.00 · 18.2%
Fe
2.00 · 9.1%
Co
4.00 · 18.2%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0307
eV/atom
Formation energy
-1.6958
eV/atom
Corrected total energy
-149.8815
eV
Raw total energy
-128.4920
eV

Electronic Structure

Indirect band gap
0.8489
eV
Direct band gap
0.9205
eV
DOS at Fermi level
-0.0944
Total magnetisation
7.9453
μB

Additional Information

Prototype ID

AB2C2D6_170_spg4

Decomposition

Li8FeCo15O32 LiCoO2 LiO8 Fe2O3

Computed at

2023-05-09 01:45:34.452136

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: agm005252511).

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 agm005252511
data_agm005252511
_cell_length_a     9.84265
_cell_length_b     4.98266
_cell_length_c     4.97277
_cell_angle_alpha  59.87618
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       210.93986
_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 0.75547 0.50223 0.83250 1.00000
  Li2 Li 0.25547 0.49777 0.16750 1.00000
  Li3 Li 0.75307 0.16612 0.50271 1.00000
  Li4 Li 0.25307 0.83388 0.49729 1.00000
  Fe1 Fe 0.51121 0.84047 0.15963 1.00000
  Fe2 Fe 0.01121 0.15953 0.84037 1.00000
  Co1 Co 0.49363 0.50081 0.82998 1.00000
  Co2 Co 0.49475 0.16822 0.49859 1.00000
  Co3 Co 0.99475 0.83178 0.50141 1.00000
  Co4 Co 0.99363 0.49919 0.17002 1.00000
  O1 O 0.89464 0.49530 0.49988 1.00000
  O2 O 0.39464 0.50470 0.50012 1.00000
  O3 O 0.60435 0.19581 0.80829 1.00000
  O4 O 0.10435 0.80419 0.19171 1.00000
  O5 O 0.60286 0.83148 0.52542 1.00000
  O6 O 0.10184 0.52101 0.84159 1.00000
  O7 O 0.89210 0.17773 0.17420 1.00000
  O8 O 0.39237 0.17700 0.16671 1.00000
  O9 O 0.39210 0.82227 0.82580 1.00000
  O10 O 0.60184 0.47899 0.15841 1.00000
  O11 O 0.10286 0.16852 0.47458 1.00000
  O12 O 0.89237 0.82300 0.83329 1.00000
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