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Li6Fe5O12

Alexandria ALEX

Alex-ID: agm005233513 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
Li6Fe5O12
Alex-ID
agm005233513
Elements
3
Sites
23
Space group
C2 (#5)
Crystal system
monoclinic
Volume
215.32
ų
Cell a
5.0575
Å
Cell b
5.0575
Å
Cell c
9.5117
Å
α angle
85.76
°
β angle
85.76
°
γ angle
116.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li6Fe5O12
Li
6.00 · 26.1%
Fe
5.00 · 21.7%
O
12.00 · 52.2%

Energy & Stability

Energy above hull
0.0821
eV/atom
Formation energy
-1.8835
eV/atom
Corrected total energy
-156.6144
eV
Raw total energy
-134.5220
eV

Electronic Structure

Indirect band gap
0.1128
eV
Direct band gap
0.2038
eV
DOS at Fermi level
1.7550
Total magnetisation
19.9843
μB

Additional Information

Prototype ID

A5B6C12_0_spg5

Decomposition

LiFeO2 Li5FeO4 LiO8

Computed at

2023-05-09 09:03:00.332335

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: agm005233513).

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 agm005233513
data_agm005233513
_cell_length_a     5.05749
_cell_length_b     5.05749
_cell_length_c     9.51173
_cell_angle_alpha  85.76184
_cell_angle_beta   85.76184
_cell_angle_gamma  116.63214
_cell_volume       215.31692
_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 0.25485 0.74515 0.00000 1.00000
  Li2 Li 0.16387 0.34399 0.24204 1.00000
  Li3 Li 0.35368 0.17586 0.74852 1.00000
  Li4 Li 0.65601 0.83613 0.75796 1.00000
  Li5 Li 0.82414 0.64632 0.25148 1.00000
  Li6 Li 0.92449 0.07551 0.00000 1.00000
  Fe1 Fe 0.06730 0.93270 0.50000 1.00000
  Fe2 Fe 0.50784 0.00103 0.24467 1.00000
  Fe3 Fe 0.99897 0.49216 0.75533 1.00000
  Fe4 Fe 0.42120 0.57880 0.50000 1.00000
  Fe5 Fe 0.58048 0.41952 0.00000 1.00000
  O1 O 0.17338 0.68521 0.36365 1.00000
  O2 O 0.31479 0.82662 0.63635 1.00000
  O3 O 0.07049 0.23698 0.62891 1.00000
  O4 O 0.30060 0.45337 0.88067 1.00000
  O5 O 0.26168 0.07188 0.11658 1.00000
  O6 O 0.54663 0.69940 0.11933 1.00000
  O7 O 0.40435 0.26534 0.38317 1.00000
  O8 O 0.76302 0.92951 0.37109 1.00000
  O9 O 0.73466 0.59565 0.61683 1.00000
  O10 O 0.66111 0.17361 0.86663 1.00000
  O11 O 0.92812 0.73832 0.88342 1.00000
  O12 O 0.82639 0.33889 0.13337 1.00000
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