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K3Sn(BiS3)2

Alexandria ALEX

Alex-ID: agm004635303 · Space group: C2/m (#12)

Basic Information

Formula
K3Sn(BiS3)2
Alex-ID
agm004635303
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
328.03
ų
Cell a
7.1317
Å
Cell b
7.1317
Å
Cell c
7.8181
Å
α angle
98.75
°
β angle
98.75
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Sn(BiS3)2
K
3.00 · 25.0%
Sn
1.00 · 8.3%
Bi
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0419
eV/atom
Formation energy
-1.0930
eV/atom
Corrected total energy
-52.9521
eV
Raw total energy
-48.9713
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
6.0228
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

KBiS2 K2SnS3 SnS

Computed at

2022-06-30 02:07:28.940964

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: agm004635303).

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 agm004635303
data_agm004635303
_cell_length_a     7.13173
_cell_length_b     7.13173
_cell_length_c     7.81807
_cell_angle_alpha  98.74697
_cell_angle_beta   98.74697
_cell_angle_gamma  120.00494
_cell_volume       328.03358
_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 0.16812 0.83188 0.50000 1.00000
  K2 K 0.83188 0.16812 0.50000 1.00000
  K3 K 0.50000 0.50000 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.33356 0.66644 0.00000 1.00000
  Bi2 Bi 0.66644 0.33356 0.00000 1.00000
  S1 S 0.93041 0.60476 0.79151 1.00000
  S2 S 0.74379 0.74379 0.20870 1.00000
  S3 S 0.06959 0.39524 0.20849 1.00000
  S4 S 0.60476 0.93041 0.79151 1.00000
  S5 S 0.25621 0.25621 0.79130 1.00000
  S6 S 0.39524 0.06959 0.20849 1.00000
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