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KThS2

Alexandria ALEX

Alex-ID: agm005673540 · Space group: C2/c (#15)

Basic Information

Formula
KThS2
Alex-ID
agm005673540
Elements
3
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
423.27
ų
Cell a
7.1744
Å
Cell b
7.6250
Å
Cell c
9.2412
Å
α angle
106.70
°
β angle
104.78
°
γ angle
108.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KThS2
K
4.00 · 25.0%
Th
4.00 · 25.0%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1129
eV/atom
Formation energy
-1.9683
eV/atom
Corrected total energy
-98.6110
eV
Raw total energy
-93.3034
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
7.4476
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2_7774_spg15

Decomposition

K2ThS3 ThS

Computed at

2023-07-13 14:49:04.778709

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: agm005673540).

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 agm005673540
data_agm005673540
_cell_length_a     7.17440
_cell_length_b     7.62499
_cell_length_c     9.24122
_cell_angle_alpha  106.69690
_cell_angle_beta   104.77736
_cell_angle_gamma  108.82328
_cell_volume       423.26701
_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 0.42754 0.67754 0.35507 1.00000
  K2 K 0.19565 0.44565 0.89129 1.00000
  K3 K 0.57246 0.32246 0.64493 1.00000
  K4 K 0.80435 0.55435 0.10871 1.00000
  Th1 Th 0.32278 0.07278 0.14557 1.00000
  Th2 Th 0.67722 0.92722 0.85443 1.00000
  Th3 Th 0.05493 0.80493 0.60985 1.00000
  Th4 Th 0.94507 0.19507 0.39015 1.00000
  S1 S 0.58336 0.85937 0.12150 1.00000
  S2 S 0.03815 0.26214 0.12150 1.00000
  S3 S 0.41664 0.14063 0.87850 1.00000
  S4 S 0.96185 0.73786 0.87850 1.00000
  S5 S 0.30250 0.57108 0.62383 1.00000
  S6 S 0.17867 0.94724 0.37617 1.00000
  S7 S 0.69750 0.42892 0.37617 1.00000
  S8 S 0.82133 0.05276 0.62383 1.00000
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