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K3LiTh3Te8

Alexandria ALEX

Alex-ID: agm004698229 · Space group: R-3m (#166)

Basic Information

Formula
K3LiTh3Te8
Alex-ID
agm004698229
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
598.93
ų
Cell a
9.1278
Å
Cell b
9.1270
Å
Cell c
9.8330
Å
α angle
117.65
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3LiTh3Te8
K
3.00 · 20.0%
Li
1.00 · 6.7%
Th
3.00 · 20.0%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0502
eV/atom
Formation energy
-1.1694
eV/atom
Corrected total energy
-70.1614
eV
Raw total energy
-70.1614
eV

Electronic Structure

Indirect band gap
1.1219
eV
Direct band gap
1.1780
eV
DOS at Fermi level
-0.0072
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

KLiThTe3 ThTe2 K2ThTe3

Computed at

2023-02-08 19:09:22.978212

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: agm004698229).

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 agm004698229
data_agm004698229
_cell_length_a     9.12778
_cell_length_b     9.12701
_cell_length_c     9.83295
_cell_angle_alpha  117.65318
_cell_angle_beta   89.99775
_cell_angle_gamma  120.00297
_cell_volume       598.93420
_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
  K1 K 0.00000 0.00000 0.00000 1.00000
  K2 K 0.00000 0.50000 0.00000 1.00000
  K3 K 0.50000 0.50000 0.00000 1.00000
  Li1 Li 0.00000 0.00000 0.50000 1.00000
  Th1 Th 0.50000 0.00000 0.50000 1.00000
  Th2 Th 0.50000 0.50000 0.50000 1.00000
  Th3 Th 0.00000 0.50000 0.50000 1.00000
  Te1 Te 0.26054 0.52108 0.28161 1.00000
  Te2 Te 0.73946 0.47892 0.71839 1.00000
  Te3 Te 0.76183 0.52366 0.29524 1.00000
  Te4 Te 0.23817 0.47634 0.70476 1.00000
  Te5 Te 0.76161 0.03341 0.29507 1.00000
  Te6 Te 0.23839 0.96659 0.70493 1.00000
  Te7 Te 0.27180 0.03341 0.29506 1.00000
  Te8 Te 0.72820 0.96659 0.70494 1.00000
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