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K4Th3S8

Alexandria ALEX

Alex-ID: agm005706198 · Space group: R-3m (#166)

Basic Information

Formula
K4Th3S8
Alex-ID
agm005706198
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
494.39
ų
Cell a
8.5285
Å
Cell b
8.5285
Å
Cell c
9.2654
Å
α angle
62.60
°
β angle
62.60
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4Th3S8
K
4.00 · 26.7%
Th
3.00 · 20.0%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0630
eV/atom
Formation energy
-2.0708
eV/atom
Corrected total energy
-90.7567
eV
Raw total energy
-85.4491
eV

Electronic Structure

Indirect band gap
2.7749
eV
Direct band gap
2.9069
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C8_7_spg166

Decomposition

K2ThS3 ThS2

Computed at

2023-06-29 18:57:42.880444

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: agm005706198).

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 agm005706198
data_agm005706198
_cell_length_a     8.52847
_cell_length_b     8.52847
_cell_length_c     9.26539
_cell_angle_alpha  62.59779
_cell_angle_beta   62.59779
_cell_angle_gamma  60.00001
_cell_volume       494.39158
_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 0.35802 0.35802 0.92594 1.00000
  K3 K 0.50000 0.50000 0.50000 1.00000
  K4 K 0.64198 0.64198 0.07406 1.00000
  Th1 Th 0.50000 0.00000 0.50000 1.00000
  Th2 Th 0.00000 0.00000 0.50000 1.00000
  Th3 Th 0.00000 0.50000 0.50000 1.00000
  S1 S 0.22775 0.22775 0.31675 1.00000
  S2 S 0.19863 0.74635 0.30866 1.00000
  S3 S 0.74635 0.74635 0.30866 1.00000
  S4 S 0.74635 0.19863 0.30866 1.00000
  S5 S 0.77225 0.77225 0.68325 1.00000
  S6 S 0.80137 0.25365 0.69134 1.00000
  S7 S 0.25365 0.25365 0.69134 1.00000
  S8 S 0.25365 0.80137 0.69134 1.00000
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