K5(SnS3)2

Alexandria ALEX

Alex-ID: agm005673203 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

K5(SnS3)2

Alex-ID

agm005673203

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

898.57

Å³

Cell a

7.8121

Cell b

7.8121

Cell c

16.6829

α angle

79.84

β angle

79.84

γ angle

64.47

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K5(SnS3)2

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

Energy & Stability

Energy above hull

0.0817

eV/atom

Formation energy

-1.2129

eV/atom

Corrected total energy

-108.0972

Raw total energy

-100.1357

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

12.2853

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B5C6_3_spg15

Decomposition

SnS K6Sn2S7 Sn

Computed at

2023-06-21 00:22:45.090335

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: agm005673203).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005673203
data_agm005673203
_cell_length_a     7.81212
_cell_length_b     7.81212
_cell_length_c     16.68295
_cell_angle_alpha  79.84144
_cell_angle_beta   79.84144
_cell_angle_gamma  64.47418
_cell_volume       898.57062
_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 0.70887 0.24120 0.00240 1.00000
  K2 K 0.75880 0.29113 0.49760 1.00000
  K3 K 0.29113 0.75880 0.99760 1.00000
  K4 K 0.24120 0.70887 0.50240 1.00000
  K5 K 0.69284 0.99020 0.73282 1.00000
  K6 K 0.00980 0.30716 0.76718 1.00000
  K7 K 0.30716 0.00980 0.26718 1.00000
  K8 K 0.99020 0.69284 0.23282 1.00000
  K9 K 0.31842 0.68158 0.75000 1.00000
  K10 K 0.68158 0.31842 0.25000 1.00000
  Sn1 Sn 0.32481 0.12410 0.57136 1.00000
  Sn2 Sn 0.87590 0.67519 0.92864 1.00000
  Sn3 Sn 0.67519 0.87590 0.42864 1.00000
  Sn4 Sn 0.12410 0.32481 0.07136 1.00000
  S1 S 0.05240 0.05050 0.62657 1.00000
  S2 S 0.94950 0.94760 0.87343 1.00000
  S3 S 0.94760 0.94950 0.37343 1.00000
  S4 S 0.05050 0.05240 0.12657 1.00000
  S5 S 0.36587 0.34785 0.64322 1.00000
  S6 S 0.65215 0.63413 0.85678 1.00000
  S7 S 0.63413 0.65215 0.35678 1.00000
  S8 S 0.34785 0.36587 0.14322 1.00000
  S9 S 0.61050 0.80119 0.58659 1.00000
  S10 S 0.19881 0.38950 0.91341 1.00000
  S11 S 0.38950 0.19881 0.41341 1.00000
  S12 S 0.80119 0.61050 0.08659 1.00000

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