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K3ThSb3Te8

Alexandria ALEX

Alex-ID: agm044477263 · Space group: R-3m (#166)

Basic Information

Formula
K3ThSb3Te8
Alex-ID
agm044477263
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
588.81
ų
Cell a
9.8819
Å
Cell b
9.8819
Å
Cell c
9.8819
Å
α angle
54.13
°
β angle
54.13
°
γ angle
54.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3ThSb3Te8
K
3.00 · 20.0%
Th
1.00 · 6.7%
Sb
3.00 · 20.0%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0293
eV/atom
Formation energy
-0.6609
eV/atom
Corrected total energy
-58.1432
eV
Raw total energy
-58.1432
eV

Electronic Structure

Indirect band gap
1.1087
eV
Direct band gap
1.3040
eV
DOS at Fermi level
-0.0363
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

K2ThTe3 KSbTe2 K(ThTe3)2 Sb16Te3

Computed at

2024-10-14 04:24:31.797523

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: agm044477263).

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 agm044477263
data_agm044477263
_cell_length_a     9.88194
_cell_length_b     9.88194
_cell_length_c     9.88194
_cell_angle_alpha  54.12779
_cell_angle_beta   54.12779
_cell_angle_gamma  54.12779
_cell_volume       588.80881
_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 0.50000 0.00000 1.00000
  K2 K 0.00000 0.00000 0.50000 1.00000
  K3 K 0.50000 0.00000 0.00000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.50000 0.00000 0.50000 1.00000
  Sb2 Sb 0.50000 0.50000 0.00000 1.00000
  Sb3 Sb 0.00000 0.50000 0.50000 1.00000
  Te1 Te 0.73512 0.73512 0.73512 1.00000
  Te2 Te 0.26488 0.26488 0.26488 1.00000
  Te3 Te 0.23785 0.73046 0.23785 1.00000
  Te4 Te 0.76215 0.26954 0.76215 1.00000
  Te5 Te 0.23785 0.23785 0.73046 1.00000
  Te6 Te 0.76215 0.76215 0.26954 1.00000
  Te7 Te 0.73046 0.23785 0.23785 1.00000
  Te8 Te 0.26954 0.76215 0.76215 1.00000
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