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LiThTe3

Alexandria ALEX

Alex-ID: agm003710199 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
LiThTe3
Alex-ID
agm003710199
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
786.13
ų
Cell a
6.6814
Å
Cell b
10.2125
Å
Cell c
11.5211
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiThTe3
Li
4.00 · 20.0%
Th
4.00 · 20.0%
Te
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2456
eV/atom
Formation energy
-0.8135
eV/atom
Corrected total energy
-91.3158
eV
Raw total energy
-91.3158
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0180
eV
DOS at Fermi level
5.4866
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1458_spg62

Decomposition

ThTe2 Li2Te ThTe3

Computed at

2022-04-16 03:43:26.295385

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: agm003710199).

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 agm003710199
data_agm003710199
_cell_length_a     6.68137
_cell_length_b     10.21255
_cell_length_c     11.52114
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       786.13076
_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 0.56938 0.26635 0.25000 1.00000
  Li2 Li 0.06938 0.23365 0.75000 1.00000
  Li3 Li 0.43062 0.73365 0.75000 1.00000
  Li4 Li 0.93062 0.76635 0.25000 1.00000
  Th1 Th 0.50000 0.00000 0.00000 1.00000
  Th2 Th 0.00000 0.50000 0.50000 1.00000
  Th3 Th 0.00000 0.50000 0.00000 1.00000
  Th4 Th 0.50000 0.00000 0.50000 1.00000
  Te1 Te 0.79189 0.23520 0.96070 1.00000
  Te2 Te 0.29189 0.26480 0.46070 1.00000
  Te3 Te 0.29189 0.26480 0.03930 1.00000
  Te4 Te 0.20811 0.76480 0.46070 1.00000
  Te5 Te 0.20811 0.76480 0.03930 1.00000
  Te6 Te 0.70811 0.73520 0.53930 1.00000
  Te7 Te 0.70811 0.73520 0.96070 1.00000
  Te8 Te 0.79189 0.23520 0.53930 1.00000
  Te9 Te 0.67081 0.99342 0.25000 1.00000
  Te10 Te 0.17081 0.50658 0.75000 1.00000
  Te11 Te 0.32919 0.00658 0.75000 1.00000
  Te12 Te 0.82919 0.49342 0.25000 1.00000
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