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Cs3K3Zn4Sn3S13

Alexandria ALEX

Alex-ID: agm010646599 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
Cs3K3Zn4Sn3S13
Alex-ID
agm010646599
Elements
5
Sites
26
Space group
R3m (#160)
Crystal system
trigonal
Volume
901.21
ų
Cell a
9.7143
Å
Cell b
9.7143
Å
Cell c
9.7143
Å
α angle
95.87
°
β angle
95.87
°
γ angle
95.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3K3Zn4Sn3S13
Cs
3.00 · 11.5%
K
3.00 · 11.5%
Zn
4.00 · 15.4%
Sn
3.00 · 11.5%
S
13.00 · 50.0%

Energy & Stability

Energy above hull
0.0398
eV/atom
Formation energy
-1.2037
eV/atom
Corrected total energy
-107.9502
eV
Raw total energy
-99.3252
eV

Electronic Structure

Indirect band gap
2.2022
eV
Direct band gap
2.2022
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C3D4E13_0_spg160

Decomposition

Cs10Zn4Sn4S17 CsK5Zn4Sn5S17 K10Zn4Sn4S17 ZnS

Computed at

2024-11-27 13:53:58.784523

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: agm010646599).

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 agm010646599
data_agm010646599
_cell_length_a     9.71427
_cell_length_b     9.71427
_cell_length_c     9.71427
_cell_angle_alpha  95.87142
_cell_angle_beta   95.87142
_cell_angle_gamma  95.87142
_cell_volume       901.20535
_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 0.16630 0.69256 0.16630 1.00000
  Cs2 Cs 0.69256 0.16630 0.16630 1.00000
  Cs3 Cs 0.16630 0.16630 0.69256 1.00000
  K1 K 0.48854 0.91725 0.48854 1.00000
  K2 K 0.91725 0.48854 0.48854 1.00000
  K3 K 0.48854 0.48854 0.91725 1.00000
  Zn1 Zn 0.66146 0.66146 0.66146 1.00000
  Zn2 Zn 0.77043 0.77043 0.04938 1.00000
  Zn3 Zn 0.77043 0.04938 0.77043 1.00000
  Zn4 Zn 0.04938 0.77043 0.77043 1.00000
  Sn1 Sn 0.87197 0.87197 0.42860 1.00000
  Sn2 Sn 0.87197 0.42860 0.87197 1.00000
  Sn3 Sn 0.42860 0.87197 0.87197 1.00000
  S1 S 0.68542 0.68542 0.42358 1.00000
  S2 S 0.68542 0.42358 0.68542 1.00000
  S3 S 0.42358 0.68542 0.68542 1.00000
  S4 S 0.81845 0.81845 0.81845 1.00000
  S5 S 0.08824 0.80343 0.53597 1.00000
  S6 S 0.80343 0.53597 0.08824 1.00000
  S7 S 0.53597 0.08824 0.80343 1.00000
  S8 S 0.08824 0.53597 0.80343 1.00000
  S9 S 0.53597 0.80343 0.08824 1.00000
  S10 S 0.80343 0.08824 0.53597 1.00000
  S11 S 0.92779 0.92779 0.20271 1.00000
  S12 S 0.92779 0.20271 0.92779 1.00000
  S13 S 0.20271 0.92779 0.92779 1.00000
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