K6Sn3(PS4)4

Alexandria ALEX

Alex-ID: agm008700577 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula

K6Sn3(PS4)4

Alex-ID

agm008700577

Elements

Sites

Space group

R3m (#160)

Crystal system

trigonal

Volume

818.79

Å³

Cell a

11.9208

Cell b

11.9208

Cell c

11.9208

α angle

116.36

β angle

116.36

γ angle

116.36

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K6Sn3(PS4)4

6.00 · 20.7%

3.00 · 10.3%

4.00 · 13.8%

16.00 · 55.2%

Energy & Stability

Energy above hull

0.0040

eV/atom

Formation energy

-1.1037

eV/atom

Corrected total energy

-138.3084

Raw total energy

-127.6930

Electronic Structure

Indirect band gap

2.5612

Direct band gap

2.5991

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A3B4C6D16_2_spg160

Decomposition

KSnPS4 SnS2 K2PS3

Computed at

2025-03-12 23:29:48

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: agm008700577).

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 agm008700577
data_agm008700577
_cell_length_a     11.92081
_cell_length_b     11.92081
_cell_length_c     11.92081
_cell_angle_alpha  116.35798
_cell_angle_beta   116.35798
_cell_angle_gamma  116.35798
_cell_volume       818.78679
_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 0.86044 0.41847 0.66897 1.00000
  K2 K 0.41847 0.86044 0.66897 1.00000
  K3 K 0.86044 0.66897 0.41847 1.00000
  K4 K 0.66897 0.41847 0.86044 1.00000
  K5 K 0.41847 0.66897 0.86044 1.00000
  K6 K 0.66897 0.86044 0.41847 1.00000
  Sn1 Sn 0.04310 0.04310 0.31887 1.00000
  Sn2 Sn 0.04310 0.31887 0.04310 1.00000
  Sn3 Sn 0.31887 0.04310 0.04310 1.00000
  P1 P 0.23859 0.23859 0.75993 1.00000
  P2 P 0.75993 0.23859 0.23859 1.00000
  P3 P 0.23859 0.75993 0.23859 1.00000
  P4 P 0.35632 0.35632 0.35632 1.00000
  S1 S 0.20799 0.04703 0.57057 1.00000
  S2 S 0.41483 0.58024 0.41483 1.00000
  S3 S 0.04703 0.57057 0.20799 1.00000
  S4 S 0.06682 0.06682 0.06682 1.00000
  S5 S 0.41483 0.41483 0.58024 1.00000
  S6 S 0.02423 0.54013 0.54013 1.00000
  S7 S 0.12956 0.12956 0.82191 1.00000
  S8 S 0.54013 0.54013 0.02423 1.00000
  S9 S 0.54013 0.02423 0.54013 1.00000
  S10 S 0.04703 0.20799 0.57057 1.00000
  S11 S 0.58024 0.41483 0.41483 1.00000
  S12 S 0.20799 0.57057 0.04703 1.00000
  S13 S 0.57057 0.04703 0.20799 1.00000
  S14 S 0.57057 0.20799 0.04703 1.00000
  S15 S 0.82191 0.12956 0.12956 1.00000
  S16 S 0.12956 0.82191 0.12956 1.00000

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