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Li4Fe3O8

Alexandria ALEX

Alex-ID: agm003217005 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Li4Fe3O8
Alex-ID
agm003217005
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
143.13
ų
Cell a
10.3371
Å
Cell b
10.3371
Å
Cell c
14.6651
Å
α angle
18.95
°
β angle
18.95
°
γ angle
32.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Fe3O8
Fe
3.00 · 20.0%
O
8.00 · 53.3%
Li
4.00 · 26.7%

Energy & Stability

Energy above hull
0.1253
eV/atom
Formation energy
-1.7937
eV/atom
Corrected total energy
-99.6142
eV
Raw total energy
-85.7969
eV

Electronic Structure

Indirect band gap
0.2426
eV
Direct band gap
0.3194
eV
DOS at Fermi level
0.5410
Total magnetisation
11.9827
μB

Additional Information

Prototype ID

A3B4C8_5_spg12

Decomposition

LiFeO2 Li5FeO4 LiO8

Computed at

2021-12-21 13:55:12

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: agm003217005).

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 agm003217005
data_agm003217005
_cell_length_a     10.33708
_cell_length_b     10.33710
_cell_length_c     14.66514
_cell_angle_alpha  18.95176
_cell_angle_beta   18.95175
_cell_angle_gamma  32.67196
_cell_volume       143.13429
_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
  Fe1 Fe 0.00000 0.50000 1.00000 1.00000
  Fe2 Fe 0.50001 0.00001 0.99999 1.00000
  Fe3 Fe 0.50000 0.50000 0.00000 1.00000
  O1 O 0.99998 0.99998 0.24818 1.00000
  O2 O 0.99999 0.47417 0.28210 1.00000
  O3 O 0.47417 0.99999 0.28210 1.00000
  O4 O 0.00002 0.00002 0.75182 1.00000
  O5 O 0.52579 0.52579 0.23052 1.00000
  O6 O 0.00001 0.52583 0.71790 1.00000
  O7 O 0.52583 0.00001 0.71790 1.00000
  O8 O 0.47421 0.47421 0.76949 1.00000
  Li1 Li 1.00000 1.00000 0.00000 1.00000
  Li2 Li 0.00000 0.50001 0.49999 1.00000
  Li3 Li 0.50000 0.99999 0.50001 1.00000
  Li4 Li 0.50001 0.50000 0.49999 1.00000
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