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Li2ThTi2O7

Alexandria ALEX

Alex-ID: agm002284545 · Space group: I4/mmm (#139)

Basic Information

Formula
Li2ThTi2O7
Alex-ID
agm002284545
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
137.46
ų
Cell a
3.8112
Å
Cell b
3.8112
Å
Cell c
9.8392
Å
α angle
101.16
°
β angle
101.16
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2ThTi2O7
Li
2.00 · 16.7%
O
7.00 · 58.3%
Th
1.00 · 8.3%
Ti
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0543
eV/atom
Formation energy
-3.4049
eV/atom
Corrected total energy
-102.6061
eV
Raw total energy
-97.6901
eV

Electronic Structure

Indirect band gap
2.1799
eV
Direct band gap
2.1883
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_10_spg44

Decomposition

Li2TiO3 Li4Ti5O12 ThO2

Computed at

2019-01-04 17:53:59

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: agm002284545).

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 agm002284545
data_agm002284545
_cell_length_a     3.81122
_cell_length_b     3.81122
_cell_length_c     9.83923
_cell_angle_alpha  101.15782
_cell_angle_beta   101.15795
_cell_angle_gamma  90.00103
_cell_volume       137.46250
_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 0.24980 0.75017 0.50000 1.00000
  Li2 Li 0.75017 0.24980 0.50000 1.00000
  O1 O 0.49998 0.49998 1.00000 1.00000
  O2 O 0.59167 0.09174 0.18367 1.00000
  O3 O 0.09175 0.59167 0.18367 1.00000
  O4 O 0.40830 0.90822 0.81632 1.00000
  O5 O 0.90824 0.40830 0.81632 1.00000
  O6 O 0.28906 0.28906 0.57809 1.00000
  O7 O 0.71090 0.71090 0.42191 1.00000
  Th1 Th 0.99999 0.99999 0.00000 1.00000
  Ti1 Ti 0.61553 0.61553 0.23117 1.00000
  Ti2 Ti 0.38444 0.38444 0.76884 1.00000
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