Navigation

HEAS Data Platform · Materials Science Database

Li2TiO3

Alexandria ALEX

Alex-ID: agm005244479 · Space group: P-1 (#2)

Basic Information

Formula
Li2TiO3
Alex-ID
agm005244479
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
159.57
ų
Cell a
5.2005
Å
Cell b
5.0837
Å
Cell c
7.6359
Å
α angle
109.72
°
β angle
88.17
°
γ angle
121.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2TiO3
Li
6.00 · 33.3%
Ti
3.00 · 16.7%
O
9.00 · 50.0%

Energy & Stability

Energy above hull
0.0140
eV/atom
Formation energy
-2.9683
eV/atom
Corrected total energy
-133.2201
eV
Raw total energy
-126.8995
eV

Electronic Structure

Indirect band gap
2.5076
eV
Direct band gap
2.7593
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_616_spg2

Decomposition

Li2TiO3

Computed at

2023-05-07 14:11:37.554231

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: agm005244479).

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 agm005244479
data_agm005244479
_cell_length_a     5.20047
_cell_length_b     5.08372
_cell_length_c     7.63588
_cell_angle_alpha  109.71670
_cell_angle_beta   88.16846
_cell_angle_gamma  121.41154
_cell_volume       159.56703
_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 0.67021 0.82228 0.99784 1.00000
  Li2 Li 0.10890 0.37794 0.33197 1.00000
  Li3 Li 0.89110 0.62206 0.66803 1.00000
  Li4 Li 0.32979 0.17772 0.00216 1.00000
  Li5 Li 0.78494 0.73088 0.33544 1.00000
  Li6 Li 0.21506 0.26912 0.66456 1.00000
  Ti1 Ti 0.53576 0.92355 0.66678 1.00000
  Ti2 Ti 0.00000 0.50000 0.00000 1.00000
  Ti3 Ti 0.46424 0.07645 0.33322 1.00000
  O1 O 0.63529 0.37287 0.84034 1.00000
  O2 O 0.36471 0.62713 0.15966 1.00000
  O3 O 0.72908 0.28528 0.17308 1.00000
  O4 O 0.07844 0.93161 0.16900 1.00000
  O5 O 0.79029 0.14215 0.49187 1.00000
  O6 O 0.50000 0.50000 0.50000 1.00000
  O7 O 0.20971 0.85785 0.50813 1.00000
  O8 O 0.92156 0.06839 0.83100 1.00000
  O9 O 0.27092 0.71472 0.82692 1.00000
Get direct link