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K2SnSbS5

Alexandria ALEX

Alex-ID: agm005155366 · Space group: Cmc2_1 (#36)

Basic Information

Formula
K2SnSbS5
Alex-ID
agm005155366
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
531.33
ų
Cell a
4.1496
Å
Cell b
9.9543
Å
Cell c
13.1519
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2SnSbS5
K
4.00 · 22.2%
Sn
2.00 · 11.1%
Sb
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1360
eV/atom
Formation energy
-0.9449
eV/atom
Corrected total energy
-78.9423
eV
Raw total energy
-72.3077
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5908
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_217_spg36

Decomposition

KSbS2 K2Sn2S5 KSnS4

Computed at

2023-01-19 13:53:35.970836

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: agm005155366).

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 agm005155366
data_agm005155366
_cell_length_a     4.14964
_cell_length_b     9.95431
_cell_length_c     13.15195
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.03062
_cell_volume       531.33287
_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 0.87898 0.75797 0.81253 1.00000
  K2 K 0.11738 0.23476 0.66922 1.00000
  K3 K 0.12102 0.24203 0.31253 1.00000
  K4 K 0.88262 0.76524 0.16922 1.00000
  Sn1 Sn 0.77119 0.54238 0.53528 1.00000
  Sn2 Sn 0.22881 0.45762 0.03528 1.00000
  Sb1 Sb 0.56540 0.13079 0.94181 1.00000
  Sb2 Sb 0.43460 0.86921 0.44181 1.00000
  S1 S 0.34656 0.69311 0.99175 1.00000
  S2 S 0.68664 0.37329 0.89576 1.00000
  S3 S 0.50983 0.01967 0.78525 1.00000
  S4 S 0.29097 0.58194 0.65230 1.00000
  S5 S 0.95335 0.90670 0.54007 1.00000
  S6 S 0.65344 0.30689 0.49175 1.00000
  S7 S 0.31336 0.62671 0.39576 1.00000
  S8 S 0.49017 0.98033 0.28525 1.00000
  S9 S 0.70903 0.41806 0.15230 1.00000
  S10 S 0.04665 0.09330 0.04007 1.00000
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