Navigation

HEAS Data Platform · Materials Science Database

Li2ThTe3

Alexandria ALEX

Alex-ID: agm019657663 · Space group: C2/c (#15)

Basic Information

Formula
Li2ThTe3
Alex-ID
agm019657663
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
357.54
ų
Cell a
7.5867
Å
Cell b
7.5867
Å
Cell c
7.6671
Å
α angle
80.51
°
β angle
99.49
°
γ angle
59.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2ThTe3
Li
4.00 · 33.3%
Th
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0204
eV/atom
Formation energy
-1.0986
eV/atom
Corrected total energy
-54.5336
eV
Raw total energy
-54.5336
eV

Electronic Structure

Indirect band gap
1.4435
eV
Direct band gap
1.4470
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1890_spg9

Decomposition

ThTe2 Li2Te

Computed at

2025-04-14 02:38:55

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: agm019657663).

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 agm019657663
data_agm019657663
_cell_length_a     7.58666
_cell_length_b     7.58666
_cell_length_c     7.66707
_cell_angle_alpha  80.51272
_cell_angle_beta   99.48728
_cell_angle_gamma  59.24836
_cell_volume       357.54127
_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 0.91626 0.91626 0.25000 1.00000
  Li2 Li 0.26166 0.26166 0.25000 1.00000
  Li3 Li 0.08374 0.08374 0.75000 1.00000
  Li4 Li 0.73834 0.73834 0.75000 1.00000
  Th1 Th 0.58379 0.58379 0.25000 1.00000
  Th2 Th 0.41621 0.41621 0.75000 1.00000
  Te1 Te 0.16069 0.67262 0.99796 1.00000
  Te2 Te 0.32738 0.83931 0.49796 1.00000
  Te3 Te 0.50000 0.00000 0.00000 1.00000
  Te4 Te 0.83931 0.32738 0.00204 1.00000
  Te5 Te 0.00000 0.50000 0.50000 1.00000
  Te6 Te 0.67262 0.16069 0.50204 1.00000
Get direct link