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Li4TiFe3O8

Alexandria ALEX

Alex-ID: agm005288355 · Space group: C2/m (#12)

Basic Information

Formula
Li4TiFe3O8
Alex-ID
agm005288355
Elements
4
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
145.05
ų
Cell a
5.8529
Å
Cell b
5.8529
Å
Cell c
5.9300
Å
α angle
60.27
°
β angle
60.27
°
γ angle
60.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4TiFe3O8
Li
4.00 · 25.0%
Ti
1.00 · 6.3%
Fe
3.00 · 18.8%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2109
eV/atom
Formation energy
-2.1421
eV/atom
Corrected total energy
-114.8776
eV
Raw total energy
-101.0603
eV

Electronic Structure

Indirect band gap
0.7839
eV
Direct band gap
0.7840
eV
DOS at Fermi level
-0.0484
Total magnetisation
2.0002
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

LiFe3O4 Li2TiO3 LiFeO2

Computed at

2023-05-07 04:31:57.968670

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: agm005288355).

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 agm005288355
data_agm005288355
_cell_length_a     5.85293
_cell_length_b     5.85293
_cell_length_c     5.92997
_cell_angle_alpha  60.27004
_cell_angle_beta   60.27004
_cell_angle_gamma  60.76228
_cell_volume       145.04567
_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 0.50000 0.50000 0.50000 1.00000
  Li2 Li 0.00000 0.00000 0.50000 1.00000
  Li3 Li 0.00000 0.50000 0.50000 1.00000
  Li4 Li 0.50000 0.00000 0.50000 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Fe2 Fe 0.50000 0.00000 0.00000 1.00000
  Fe3 Fe 0.00000 0.50000 0.00000 1.00000
  O1 O 0.74702 0.74702 0.78282 1.00000
  O2 O 0.24185 0.24185 0.77234 1.00000
  O3 O 0.22310 0.75660 0.76880 1.00000
  O4 O 0.25298 0.25298 0.21718 1.00000
  O5 O 0.75660 0.22310 0.76880 1.00000
  O6 O 0.75815 0.75815 0.22766 1.00000
  O7 O 0.77690 0.24340 0.23120 1.00000
  O8 O 0.24340 0.77690 0.23120 1.00000
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