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Li(FeO2)3

Alexandria ALEX

Alex-ID: agm005506493 · Space group: C2/m (#12)

Basic Information

Formula
Li(FeO2)3
Alex-ID
agm005506493
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
107.84
ų
Cell a
4.9982
Å
Cell b
4.9982
Å
Cell c
5.2596
Å
α angle
81.78
°
β angle
81.78
°
γ angle
120.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(FeO2)3
Li
1.00 · 10.0%
Fe
3.00 · 30.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.3444
eV/atom
Formation energy
-1.4505
eV/atom
Corrected total energy
-71.5557
eV
Raw total energy
-59.1430
eV

Electronic Structure

Indirect band gap
1.1719
eV
Direct band gap
1.3838
eV
DOS at Fermi level
-0.0015
Total magnetisation
5.0221
μB

Additional Information

Prototype ID

AB3C6_14_spg5

Decomposition

LiFeO2 Fe2O3 LiO8

Computed at

2023-03-20 07:08:37.203052

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: agm005506493).

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 agm005506493
data_agm005506493
_cell_length_a     4.99825
_cell_length_b     4.99825
_cell_length_c     5.25961
_cell_angle_alpha  81.78161
_cell_angle_beta   81.78161
_cell_angle_gamma  120.95509
_cell_volume       107.83782
_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 0.00000 0.00000 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Fe2 Fe 0.83329 0.16671 0.50000 1.00000
  Fe3 Fe 0.16671 0.83329 0.50000 1.00000
  O1 O 0.09846 0.42781 0.69691 1.00000
  O2 O 0.42781 0.09846 0.69691 1.00000
  O3 O 0.78427 0.78427 0.70048 1.00000
  O4 O 0.90154 0.57219 0.30309 1.00000
  O5 O 0.21573 0.21573 0.29952 1.00000
  O6 O 0.57219 0.90154 0.30309 1.00000
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