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Li(FeO2)3

Alexandria ALEX

Alex-ID: agm005245331 · Space group: Cc (#9)

Basic Information

Formula
Li(FeO2)3
Alex-ID
agm005245331
Elements
3
Sites
20
Space group
Cc (#9)
Crystal system
monoclinic
Volume
221.16
ų
Cell a
4.9489
Å
Cell b
4.9489
Å
Cell c
11.1264
Å
α angle
71.52
°
β angle
71.52
°
γ angle
60.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(FeO2)3
Li
2.00 · 10.0%
Fe
6.00 · 30.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.3486
eV/atom
Formation energy
-1.4463
eV/atom
Corrected total energy
-143.0286
eV
Raw total energy
-118.2031
eV

Electronic Structure

Indirect band gap
1.2428
eV
Direct band gap
1.4029
eV
DOS at Fermi level
-0.0019
Total magnetisation
10.0341
μB

Additional Information

Prototype ID

AB3C6_1063_spg9

Decomposition

LiFeO2 Fe2O3 LiO8

Computed at

2023-05-08 08:34:04.378692

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: agm005245331).

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 agm005245331
data_agm005245331
_cell_length_a     4.94891
_cell_length_b     4.94891
_cell_length_c     11.12637
_cell_angle_alpha  71.52161
_cell_angle_beta   71.52161
_cell_angle_gamma  60.76366
_cell_volume       221.16014
_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 0.99946 0.60630 0.24926 1.00000
  Li2 Li 0.60630 0.99946 0.74926 1.00000
  Fe1 Fe 0.20593 0.96742 0.49886 1.00000
  Fe2 Fe 0.30740 0.53789 0.99385 1.00000
  Fe3 Fe 0.87184 0.63218 0.50582 1.00000
  Fe4 Fe 0.96742 0.20593 0.99886 1.00000
  Fe5 Fe 0.53789 0.30740 0.49385 1.00000
  Fe6 Fe 0.63218 0.87184 0.00582 1.00000
  O1 O 0.93618 0.49615 0.09630 1.00000
  O2 O 0.81988 0.25195 0.59589 1.00000
  O3 O 0.59901 0.67338 0.40200 1.00000
  O4 O 0.00274 0.91581 0.90443 1.00000
  O5 O 0.58153 0.16495 0.09565 1.00000
  O6 O 0.49615 0.93618 0.59630 1.00000
  O7 O 0.23725 0.35939 0.40254 1.00000
  O8 O 0.67338 0.59901 0.90200 1.00000
  O9 O 0.25195 0.81988 0.09589 1.00000
  O10 O 0.16495 0.58153 0.59565 1.00000
  O11 O 0.91581 0.00274 0.40443 1.00000
  O12 O 0.35939 0.23725 0.90254 1.00000
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