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HEAS Data Platform · Materials Science Database

LiTiFe5O8

Alexandria ALEX

Alex-ID: agm005289002 · Space group: R3m (#160)

Basic Information

Formula
LiTiFe5O8
Alex-ID
agm005289002
Elements
4
Sites
15
Space group
R3m (#160)
Crystal system
trigonal
Volume
171.47
ų
Cell a
6.2805
Å
Cell b
6.2805
Å
Cell c
6.2805
Å
α angle
59.07
°
β angle
59.07
°
γ angle
59.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTiFe5O8
Li
1.00 · 6.7%
Ti
1.00 · 6.7%
Fe
5.00 · 33.3%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.3249
eV/atom
Formation energy
-1.8325
eV/atom
Corrected total energy
-119.2754
eV
Raw total energy
-99.9921
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9967
Total magnetisation
21.0000
μB

Additional Information

Prototype ID

ABC5D8_11_spg160

Decomposition

Ti(FeO2)2 LiFe3O4

Computed at

2023-05-06 22:38:46.335233

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: agm005289002).

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 agm005289002
data_agm005289002
_cell_length_a     6.28047
_cell_length_b     6.28047
_cell_length_c     6.28047
_cell_angle_alpha  59.07432
_cell_angle_beta   59.07432
_cell_angle_gamma  59.07432
_cell_volume       171.47335
_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 0.87925 0.87925 0.87925 1.00000
  Ti1 Ti 0.01962 0.01962 0.01962 1.00000
  Fe1 Fe 0.63018 0.63018 0.63018 1.00000
  Fe2 Fe 0.36594 0.36594 0.36594 1.00000
  Fe3 Fe 0.00859 0.47100 0.00859 1.00000
  Fe4 Fe 0.47100 0.00859 0.00859 1.00000
  Fe5 Fe 0.00859 0.00859 0.47100 1.00000
  O1 O 0.76025 0.76025 0.76025 1.00000
  O2 O 0.76672 0.23787 0.76672 1.00000
  O3 O 0.23787 0.76672 0.76672 1.00000
  O4 O 0.76672 0.76672 0.23787 1.00000
  O5 O 0.23894 0.23894 0.23894 1.00000
  O6 O 0.23393 0.76193 0.23393 1.00000
  O7 O 0.76193 0.23393 0.23393 1.00000
  O8 O 0.23393 0.23393 0.76193 1.00000
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