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K2In2SiS6

Alexandria ALEX

Alex-ID: agm034200434 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula
K2In2SiS6
Alex-ID
agm034200434
Elements
4
Sites
22
Space group
Cc (#9)
Crystal system
monoclinic
Volume
662.61
ų
Cell a
7.5119
Å
Cell b
7.5119
Å
Cell c
12.6128
Å
α angle
78.72
°
β angle
101.28
°
γ angle
106.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2In2SiS6
K
4.00 · 18.2%
In
4.00 · 18.2%
Si
2.00 · 9.1%
S
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0175
eV/atom
Formation energy
-1.2511
eV/atom
Corrected total energy
-103.3870
eV
Raw total energy
-95.4255
eV

Electronic Structure

Indirect band gap
2.3817
eV
Direct band gap
2.3933
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_64_spg9

Decomposition

K2In2SiS6

Computed at

2025-03-07 14:04:41

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: agm034200434).

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 agm034200434
data_agm034200434
_cell_length_a     7.51188
_cell_length_b     7.51188
_cell_length_c     12.61284
_cell_angle_alpha  78.72145
_cell_angle_beta   101.27855
_cell_angle_gamma  106.23109
_cell_volume       662.60968
_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 0.07925 0.47987 0.31514 1.00000
  K2 K 0.52013 0.92075 0.81514 1.00000
  K3 K 0.96137 0.93853 0.51991 1.00000
  K4 K 0.06147 0.03863 0.01991 1.00000
  In1 In 0.38022 0.44729 0.70284 1.00000
  In2 In 0.55271 0.61978 0.20284 1.00000
  In3 In 0.67269 0.39131 0.99346 1.00000
  In4 In 0.60869 0.32731 0.49346 1.00000
  Si1 Si 0.90492 0.49259 0.74708 1.00000
  Si2 Si 0.50741 0.09508 0.24708 1.00000
  S1 S 0.29393 0.30364 0.53546 1.00000
  S2 S 0.69636 0.70607 0.03546 1.00000
  S3 S 0.38802 0.23524 0.87882 1.00000
  S4 S 0.76476 0.61198 0.37882 1.00000
  S5 S 0.71006 0.66791 0.70007 1.00000
  S6 S 0.33209 0.28994 0.20007 1.00000
  S7 S 0.80895 0.24190 0.67369 1.00000
  S8 S 0.75810 0.19105 0.17369 1.00000
  S9 S 0.16282 0.66148 0.68960 1.00000
  S10 S 0.33852 0.83718 0.18960 1.00000
  S11 S 0.97093 0.42833 0.92001 1.00000
  S12 S 0.57167 0.02907 0.42001 1.00000
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