Navigation

HEAS Data Platform · Materials Science Database

Li(FeO2)2

Alexandria ALEX

Alex-ID: agm005242238 · Space group: P-1 (#2)

Basic Information

Formula
Li(FeO2)2
Alex-ID
agm005242238
Elements
3
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
147.77
ų
Cell a
5.1510
Å
Cell b
5.2652
Å
Cell c
5.7399
Å
α angle
106.81
°
β angle
90.79
°
γ angle
82.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(FeO2)2
Li
2.00 · 14.3%
Fe
4.00 · 28.6%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2757
eV/atom
Formation energy
-1.5930
eV/atom
Corrected total energy
-99.6459
eV
Raw total energy
-83.0956
eV

Electronic Structure

Indirect band gap
0.5127
eV
Direct band gap
0.7334
eV
DOS at Fermi level
-0.1712
Total magnetisation
9.9999
μB

Additional Information

Prototype ID

AB2C4_1780_spg2

Decomposition

LiFeO2 Fe2O3 LiO8

Computed at

2023-05-06 18:20:45.119560

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: agm005242238).

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 agm005242238
data_agm005242238
_cell_length_a     5.15100
_cell_length_b     5.26522
_cell_length_c     5.73986
_cell_angle_alpha  106.81264
_cell_angle_beta   90.79326
_cell_angle_gamma  82.71591
_cell_volume       147.77223
_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 0.29989 0.48948 0.61693 1.00000
  Li2 Li 0.20006 0.51051 0.13305 1.00000
  Fe1 Fe 0.50643 0.97311 0.24536 1.00000
  Fe2 Fe 0.50085 0.99205 0.74797 1.00000
  Fe3 Fe 0.99912 0.00795 0.00201 1.00000
  Fe4 Fe 0.99354 0.02689 0.50462 1.00000
  O1 O 0.13270 0.21859 0.29567 1.00000
  O2 O 0.15639 0.21239 0.81097 1.00000
  O3 O 0.36727 0.78141 0.45431 1.00000
  O4 O 0.34358 0.78761 0.93901 1.00000
  O5 O 0.63521 0.18673 0.04592 1.00000
  O6 O 0.60920 0.20058 0.55469 1.00000
  O7 O 0.89077 0.79942 0.19529 1.00000
  O8 O 0.86477 0.81327 0.70406 1.00000
Get direct link