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K2SiGeS4

Alexandria ALEX

Alex-ID: agm012323906 · Space group: Cm (#8)

Basic Information

Formula
K2SiGeS4
Alex-ID
agm012323906
Elements
4
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
237.04
ų
Cell a
7.4236
Å
Cell b
7.4236
Å
Cell c
6.0408
Å
α angle
66.15
°
β angle
66.15
°
γ angle
106.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2SiGeS4
K
2.00 · 25.0%
Si
1.00 · 12.5%
Ge
1.00 · 12.5%
S
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1132
eV/atom
Formation energy
-1.1457
eV/atom
Corrected total energy
-37.9201
eV
Raw total energy
-35.2663
eV

Electronic Structure

Indirect band gap
1.7579
eV
Direct band gap
1.7989
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_37_spg42

Decomposition

K2Ge2S5 K2SiS3 K2Si2S5 Ge

Computed at

2024-06-27 13:41:02.691530

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: agm012323906).

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 agm012323906
data_agm012323906
_cell_length_a     7.42361
_cell_length_b     7.42361
_cell_length_c     6.04080
_cell_angle_alpha  66.15057
_cell_angle_beta   66.15057
_cell_angle_gamma  105.99526
_cell_volume       237.04297
_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 0.38143 0.85389 0.32941 1.00000
  K2 K 0.85389 0.38143 0.32941 1.00000
  Si1 Si 0.45296 0.45296 0.04545 1.00000
  Ge1 Ge 0.08249 0.08249 0.90730 1.00000
  S1 S 0.13946 0.13946 0.22835 1.00000
  S2 S 0.43797 0.74787 0.84827 1.00000
  S3 S 0.74787 0.43797 0.84827 1.00000
  S4 S 0.40380 0.40380 0.46354 1.00000
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