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K2Cd(SnS3)2

Alexandria ALEX

Alex-ID: agm011598044 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula
K2Cd(SnS3)2
Alex-ID
agm011598044
Elements
4
Sites
22
Space group
Cc (#9)
Crystal system
monoclinic
Volume
689.76
ų
Cell a
7.9713
Å
Cell b
7.9713
Å
Cell c
12.4901
Å
α angle
83.90
°
β angle
96.10
°
γ angle
62.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Cd(SnS3)2
K
4.00 · 18.2%
Cd
2.00 · 9.1%
Sn
4.00 · 18.2%
S
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.1067
eV/atom
Corrected total energy
-96.1432
eV
Raw total energy
-88.1817
eV

Electronic Structure

Indirect band gap
1.9096
eV
Direct band gap
1.9096
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2D6_90_spg9

Decomposition

K2Cd(SnS3)2

Computed at

2024-12-06 09:06:10

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: agm011598044).

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 agm011598044
data_agm011598044
_cell_length_a     7.97128
_cell_length_b     7.97128
_cell_length_c     12.49013
_cell_angle_alpha  83.90343
_cell_angle_beta   96.09657
_cell_angle_gamma  62.60589
_cell_volume       689.76343
_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 0.14275 0.25843 0.01786 1.00000
  K2 K 0.74157 0.85725 0.51786 1.00000
  K3 K 0.33819 0.67053 0.88544 1.00000
  K4 K 0.32947 0.66181 0.38544 1.00000
  Cd1 Cd 0.75137 0.72768 0.18119 1.00000
  Cd2 Cd 0.27232 0.24863 0.68119 1.00000
  Sn1 Sn 0.69022 0.25587 0.15920 1.00000
  Sn2 Sn 0.74413 0.30978 0.65920 1.00000
  Sn3 Sn 0.73880 0.97816 0.90769 1.00000
  Sn4 Sn 0.02184 0.26120 0.40769 1.00000
  S1 S 0.96657 0.70434 0.03760 1.00000
  S2 S 0.29566 0.03343 0.53760 1.00000
  S3 S 0.51375 0.59291 0.16163 1.00000
  S4 S 0.40709 0.48625 0.66163 1.00000
  S5 S 0.53278 0.07607 0.20948 1.00000
  S6 S 0.92393 0.46722 0.70948 1.00000
  S7 S 0.89176 0.96780 0.74542 1.00000
  S8 S 0.03220 0.10824 0.24542 1.00000
  S9 S 0.42400 0.01653 0.86609 1.00000
  S10 S 0.98347 0.57600 0.36609 1.00000
  S11 S 0.72859 0.26884 0.96463 1.00000
  S12 S 0.73116 0.27141 0.46463 1.00000
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