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CsK2SiS4

Alexandria ALEX

Alex-ID: agm004773897 · Space group: I-42m (#121)

Alexandria Database API

Basic Information

Formula
CsK2SiS4
Alex-ID
agm004773897
Elements
4
Sites
8
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
273.30
ų
Cell a
7.8091
Å
Cell b
7.1116
Å
Cell c
7.1116
Å
α angle
78.11
°
β angle
56.70
°
γ angle
56.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsK2SiS4
Cs
1.00 · 12.5%
K
2.00 · 25.0%
Si
1.00 · 12.5%
S
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1466
eV/atom
Formation energy
-1.2924
eV/atom
Corrected total energy
-35.3332
eV
Raw total energy
-32.6793
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
9.9623
Total magnetisation
1.1224
μB

Additional Information

Prototype ID

ABC2D4_368_spg23

Decomposition

Cs2S5 K2SiS3 Cs2SiS3 K4SiS4

Computed at

2023-01-29 10:42:00.518504

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: agm004773897).

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 agm004773897
data_agm004773897
_cell_length_a     7.80908
_cell_length_b     7.11156
_cell_length_c     7.11156
_cell_angle_alpha  78.10522
_cell_angle_beta   56.69873
_cell_angle_gamma  56.69873
_cell_volume       273.30450
_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 0.00000 0.00000 0.00000 1.00000
  K1 K 0.50000 0.74940 0.25060 1.00000
  K2 K 0.50000 0.25060 0.74940 1.00000
  Si1 Si 0.00000 0.50000 0.50000 1.00000
  S1 S 0.67679 0.53175 0.79182 1.00000
  S2 S 0.32321 0.20818 0.46825 1.00000
  S3 S 0.00037 0.46825 0.20818 1.00000
  S4 S 0.99963 0.79182 0.53175 1.00000
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