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LiTi4O8

Alexandria ALEX

Alex-ID: agm005257489 · Space group: Cm (#8)

Basic Information

Formula
LiTi4O8
Alex-ID
agm005257489
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
151.31
ų
Cell a
6.5027
Å
Cell b
6.5027
Å
Cell c
6.6142
Å
α angle
73.93
°
β angle
73.93
°
γ angle
34.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTi4O8
Li
1.00 · 7.7%
Ti
4.00 · 30.8%
O
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0304
eV/atom
Formation energy
-3.3349
eV/atom
Corrected total energy
-116.5126
eV
Raw total energy
-110.8943
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0834
eV
DOS at Fermi level
4.9869
Total magnetisation
0.6076
μB

Additional Information

Prototype ID

AB4C8_124_spg8

Decomposition

TiO2 LiTi2O4

Computed at

2023-05-06 13:36:13.579135

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: agm005257489).

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 agm005257489
data_agm005257489
_cell_length_a     6.50272
_cell_length_b     6.50272
_cell_length_c     6.61423
_cell_angle_alpha  73.93029
_cell_angle_beta   73.93029
_cell_angle_gamma  34.41968
_cell_volume       151.30895
_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 0.31917 0.31917 0.00720 1.00000
  Ti1 Ti 0.19493 0.19493 0.71379 1.00000
  Ti2 Ti 0.89961 0.89961 0.70145 1.00000
  Ti3 Ti 0.79532 0.79532 0.30618 1.00000
  Ti4 Ti 0.09599 0.09599 0.29967 1.00000
  O1 O 0.94018 0.94018 0.36325 1.00000
  O2 O 0.36416 0.36416 0.70203 1.00000
  O3 O 0.85552 0.85552 0.00571 1.00000
  O4 O 0.05748 0.05748 0.63736 1.00000
  O5 O 0.26548 0.26548 0.32863 1.00000
  O6 O 0.14884 0.14884 0.99631 1.00000
  O7 O 0.73614 0.73614 0.64918 1.00000
  O8 O 0.63129 0.63129 0.30923 1.00000
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