Navigation

HEAS Data Platform · Materials Science Database

K2(ScS2)3

Alexandria ALEX

Alex-ID: agm005602914 · Space group: C2/m (#12)

Basic Information

Formula
K2(ScS2)3
Alex-ID
agm005602914
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
274.37
ų
Cell a
6.4696
Å
Cell b
6.4698
Å
Cell c
7.8706
Å
α angle
82.12
°
β angle
74.09
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2(ScS2)3
K
2.00 · 18.2%
Sc
3.00 · 27.3%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0651
eV/atom
Formation energy
-2.0190
eV/atom
Corrected total energy
-68.1728
eV
Raw total energy
-64.1920
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7757
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_239_spg12

Decomposition

KScS2 K3Sc7S12 KS3

Computed at

2023-06-12 23:54:31.880698

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: agm005602914).

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 agm005602914
data_agm005602914
_cell_length_a     6.46956
_cell_length_b     6.46977
_cell_length_c     7.87061
_cell_angle_alpha  82.12200
_cell_angle_beta   74.08938
_cell_angle_gamma  60.00110
_cell_volume       274.37401
_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 0.16670 0.66660 0.50000 1.00000
  K2 K 0.83330 0.33340 0.50000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.33343 0.33314 0.00000 1.00000
  Sc3 Sc 0.66657 0.66686 0.00000 1.00000
  S1 S 0.39668 0.66711 0.80987 1.00000
  S2 S 0.72955 0.00000 0.80985 1.00000
  S3 S 0.06380 0.33289 0.80987 1.00000
  S4 S 0.27045 0.00000 0.19015 1.00000
  S5 S 0.60332 0.33289 0.19013 1.00000
  S6 S 0.93620 0.66711 0.19013 1.00000
Get direct link