K2Zn(SnS3)2

Alexandria ALEX

Alex-ID: agm011513554 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula

K2Zn(SnS3)2

Alex-ID

agm011513554

Elements

Sites

Space group

Cc (#9)

Crystal system

monoclinic

Volume

663.50

Å³

Cell a

7.7794

Cell b

7.7794

Cell c

12.4237

α angle

83.15

β angle

96.85

γ angle

64.85

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K2Zn(SnS3)2

4.00 · 18.2%

2.00 · 9.1%

4.00 · 18.2%

12.00 · 54.5%

Energy & Stability

Energy above hull

0.0050

eV/atom

Formation energy

-1.1292

eV/atom

Corrected total energy

-97.3477

Raw total energy

-89.3862

Electronic Structure

Indirect band gap

1.8770

Direct band gap

1.8770

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C2D6_90_spg9

Decomposition

K2Sn2S5 K6Zn4Sn5S17 SnS2

Computed at

2025-01-07 03:37:22

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: agm011513554).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm011513554
data_agm011513554
_cell_length_a     7.77937
_cell_length_b     7.77937
_cell_length_c     12.42372
_cell_angle_alpha  83.14648
_cell_angle_beta   96.85352
_cell_angle_gamma  64.84757
_cell_volume       663.50458
_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 0.14685 0.25866 0.01743 1.00000
  K2 K 0.74134 0.85315 0.51743 1.00000
  K3 K 0.33823 0.66586 0.88293 1.00000
  K4 K 0.33414 0.66177 0.38293 1.00000
  Zn1 Zn 0.74471 0.72669 0.18274 1.00000
  Zn2 Zn 0.27331 0.25529 0.68274 1.00000
  Sn1 Sn 0.69842 0.24899 0.16030 1.00000
  Sn2 Sn 0.75101 0.30158 0.66030 1.00000
  Sn3 Sn 0.72647 0.97845 0.90940 1.00000
  Sn4 Sn 0.02155 0.27353 0.40940 1.00000
  S1 S 0.93783 0.70353 0.04674 1.00000
  S2 S 0.29647 0.06217 0.54674 1.00000
  S3 S 0.52399 0.58858 0.16229 1.00000
  S4 S 0.41142 0.47601 0.66229 1.00000
  S5 S 0.54239 0.05047 0.20473 1.00000
  S6 S 0.94953 0.45761 0.70473 1.00000
  S7 S 0.89188 0.95861 0.75072 1.00000
  S8 S 0.04139 0.10812 0.25072 1.00000
  S9 S 0.40125 0.03411 0.85386 1.00000
  S10 S 0.96589 0.59875 0.35386 1.00000
  S11 S 0.72998 0.27118 0.96390 1.00000
  S12 S 0.72882 0.27002 0.46390 1.00000

Get direct link