K4Sn(SO)4

Alexandria ALEX

Alex-ID: agm005288200 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

K4Sn(SO)4

Alex-ID

agm005288200

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

705.72

Å³

Cell a

7.4962

Cell b

8.2279

Cell c

11.9408

α angle

95.44

β angle

91.44

γ angle

105.44

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K4Sn(SO)4

8.00 · 30.8%

2.00 · 7.7%

8.00 · 30.8%

Energy & Stability

Energy above hull

0.5405

eV/atom

Formation energy

-1.3197

eV/atom

Corrected total energy

-123.8212

Raw total energy

-112.8952

Electronic Structure

Indirect band gap

0.2473

Direct band gap

0.2473

DOS at Fermi level

2.8909

Total magnetisation

4.1016

μB

Additional Information

Prototype ID

AB4C4D4_17_spg2

Decomposition

K2SnS3 K2SO4

Computed at

2023-05-11 01:40:53.416504

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: agm005288200).

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 agm005288200
data_agm005288200
_cell_length_a     7.49623
_cell_length_b     8.22790
_cell_length_c     11.94077
_cell_angle_alpha  95.43658
_cell_angle_beta   91.44145
_cell_angle_gamma  105.44423
_cell_volume       705.72267
_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 0.20856 0.85157 0.47262 1.00000
  K2 K 0.79144 0.14843 0.52738 1.00000
  K3 K 0.59653 0.60956 0.34107 1.00000
  K4 K 0.40347 0.39044 0.65893 1.00000
  K5 K 0.36011 0.88803 0.84266 1.00000
  K6 K 0.63989 0.11197 0.15734 1.00000
  K7 K 0.07797 0.71815 0.11779 1.00000
  K8 K 0.92203 0.28185 0.88221 1.00000
  Sn1 Sn 0.83024 0.79948 0.71672 1.00000
  Sn2 Sn 0.16976 0.20052 0.28328 1.00000
  S1 S 0.74840 0.81212 0.92251 1.00000
  S2 S 0.25160 0.18788 0.07749 1.00000
  S3 S 0.55651 0.78271 0.60356 1.00000
  S4 S 0.44349 0.21729 0.39644 1.00000
  S5 S 0.93517 0.53437 0.68510 1.00000
  S6 S 0.06483 0.46563 0.31490 1.00000
  S7 S 0.08400 0.04060 0.69515 1.00000
  S8 S 0.91600 0.95940 0.30485 1.00000
  O1 O 0.22040 0.57142 0.92053 1.00000
  O2 O 0.77960 0.42858 0.07947 1.00000
  O3 O 0.62635 0.45721 0.11551 1.00000
  O4 O 0.37365 0.54279 0.88449 1.00000
  O5 O 0.29102 0.00809 0.05232 1.00000
  O6 O 0.70898 0.99191 0.94768 1.00000
  O7 O 0.24249 0.62287 0.30253 1.00000
  O8 O 0.75751 0.37713 0.69747 1.00000

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