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K2(ThS2)3

Alexandria ALEX

Alex-ID: agm005603282 · Space group: C2/m (#12)

Basic Information

Formula
K2(ThS2)3
Alex-ID
agm005603282
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
333.61
ų
Cell a
7.1199
Å
Cell b
7.1098
Å
Cell c
7.9671
Å
α angle
81.52
°
β angle
72.86
°
γ angle
59.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2(ThS2)3
K
2.00 · 18.2%
Th
3.00 · 27.3%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0859
eV/atom
Formation energy
-2.1032
eV/atom
Corrected total energy
-72.3712
eV
Raw total energy
-68.3904
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
9.9453
Total magnetisation
-0.0147
μB

Additional Information

Prototype ID

A2B3C6_239_spg12

Decomposition

Th2S3 K2ThS3

Computed at

2023-06-13 00:01:34.028736

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: agm005603282).

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 agm005603282
data_agm005603282
_cell_length_a     7.11995
_cell_length_b     7.10980
_cell_length_c     7.96710
_cell_angle_alpha  81.51615
_cell_angle_beta   72.86399
_cell_angle_gamma  59.95278
_cell_volume       333.60951
_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 0.16755 0.66491 0.50000 1.00000
  K2 K 0.83245 0.33509 0.50000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Th2 Th 0.33620 0.32760 0.00000 1.00000
  Th3 Th 0.66380 0.67240 1.00000 1.00000
  S1 S 0.40101 0.66306 0.79621 1.00000
  S2 S 0.73966 0.00000 0.79072 1.00000
  S3 S 0.06408 0.33694 0.79621 1.00000
  S4 S 0.26034 1.00000 0.20928 1.00000
  S5 S 0.59899 0.33694 0.20379 1.00000
  S6 S 0.93592 0.66306 0.20379 1.00000
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