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Li(ThTe2)3

Alexandria ALEX

Alex-ID: agm005994907 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Li(ThTe2)3
Alex-ID
agm005994907
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
676.83
ų
Cell a
8.9473
Å
Cell b
8.9474
Å
Cell c
8.9473
Å
α angle
100.29
°
β angle
100.29
°
γ angle
100.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(ThTe2)3
Li
2.00 · 10.0%
Th
6.00 · 30.0%
Te
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1037
eV/atom
Formation energy
-1.0857
eV/atom
Corrected total energy
-107.7754
eV
Raw total energy
-107.7754
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0160
eV
DOS at Fermi level
11.6645
Total magnetisation
0.0024
μB

Additional Information

Prototype ID

AB3C6_423_spg148

Decomposition

ThTe2 Li2Te Th7Te12

Computed at

2023-09-17 08:22:40

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: agm005994907).

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 agm005994907
data_agm005994907
_cell_length_a     8.94735
_cell_length_b     8.94735
_cell_length_c     8.94735
_cell_angle_alpha  100.29029
_cell_angle_beta   100.29029
_cell_angle_gamma  100.29029
_cell_volume       676.82556
_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 0.00000 0.00000 0.00000 1.00000
  Li2 Li 0.50000 0.50000 0.50000 1.00000
  Th1 Th 0.12378 0.63643 0.29306 1.00000
  Th2 Th 0.29306 0.12378 0.63643 1.00000
  Th3 Th 0.36357 0.70694 0.87622 1.00000
  Th4 Th 0.63643 0.29306 0.12378 1.00000
  Th5 Th 0.70694 0.87622 0.36357 1.00000
  Th6 Th 0.87622 0.36357 0.70694 1.00000
  Te1 Te 0.03015 0.68422 0.93422 1.00000
  Te2 Te 0.06578 0.96985 0.31578 1.00000
  Te3 Te 0.17989 0.42630 0.56443 1.00000
  Te4 Te 0.31578 0.06578 0.96985 1.00000
  Te5 Te 0.42630 0.56443 0.17989 1.00000
  Te6 Te 0.43557 0.82011 0.57370 1.00000
  Te7 Te 0.56443 0.17989 0.42630 1.00000
  Te8 Te 0.57370 0.43557 0.82011 1.00000
  Te9 Te 0.68422 0.93422 0.03015 1.00000
  Te10 Te 0.82011 0.57370 0.43557 1.00000
  Te11 Te 0.93422 0.03015 0.68422 1.00000
  Te12 Te 0.96985 0.31578 0.06578 1.00000
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