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CsKSiS3

Alexandria ALEX

Alex-ID: agm005029328 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
CsKSiS3
Alex-ID
agm005029328
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
447.29
ų
Cell a
6.7486
Å
Cell b
6.7486
Å
Cell c
9.8720
Å
α angle
90.43
°
β angle
90.43
°
γ angle
95.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsKSiS3
Cs
2.00 · 16.7%
K
2.00 · 16.7%
Si
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0867
eV/atom
Formation energy
-1.3886
eV/atom
Corrected total energy
-56.1911
eV
Raw total energy
-52.2103
eV

Electronic Structure

Indirect band gap
2.6465
eV
Direct band gap
2.6699
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_542_spg12

Decomposition

K2SiS3 Cs2SiS3

Computed at

2022-07-10 00:28:44.927217

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: agm005029328).

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 agm005029328
data_agm005029328
_cell_length_a     6.74861
_cell_length_b     6.74861
_cell_length_c     9.87198
_cell_angle_alpha  90.43058
_cell_angle_beta   90.43058
_cell_angle_gamma  95.78109
_cell_volume       447.29208
_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
  Cs1 Cs 0.79423 0.79423 0.88139 1.00000
  Cs2 Cs 0.20577 0.20577 0.11861 1.00000
  K1 K 0.26418 0.73582 0.50000 1.00000
  K2 K 0.73582 0.26418 0.50000 1.00000
  Si1 Si 0.17978 0.17978 0.69852 1.00000
  Si2 Si 0.82022 0.82022 0.30148 1.00000
  S1 S 0.24497 0.24497 0.49984 1.00000
  S2 S 0.31452 0.96328 0.79626 1.00000
  S3 S 0.96329 0.31452 0.79626 1.00000
  S4 S 0.03672 0.68548 0.20374 1.00000
  S5 S 0.68548 0.03672 0.20374 1.00000
  S6 S 0.75503 0.75503 0.50016 1.00000
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