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K3Pa(SnS3)2

Alexandria ALEX

Alex-ID: agm004635320 · Space group: C2/m (#12)

Basic Information

Formula
K3Pa(SnS3)2
Alex-ID
agm004635320
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
333.08
ų
Cell a
7.3031
Å
Cell b
7.3031
Å
Cell c
7.6098
Å
α angle
99.22
°
β angle
99.22
°
γ angle
119.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Pa(SnS3)2
K
3.00 · 25.0%
Pa
1.00 · 8.3%
Sn
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.5111
eV/atom
Corrected total energy
-63.7089
eV
Raw total energy
-59.7281
eV

Electronic Structure

Indirect band gap
1.2419
eV
Direct band gap
1.2643
eV
DOS at Fermi level
-0.0016
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

K3Pa(SnS3)2

Computed at

2022-06-30 02:10:15.766855

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: agm004635320).

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 agm004635320
data_agm004635320
_cell_length_a     7.30306
_cell_length_b     7.30306
_cell_length_c     7.60975
_cell_angle_alpha  99.21933
_cell_angle_beta   99.21933
_cell_angle_gamma  119.96948
_cell_volume       333.07506
_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 0.17400 0.82600 0.50000 1.00000
  K2 K 0.82600 0.17400 0.50000 1.00000
  K3 K 0.50000 0.50000 0.50000 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.33463 0.66537 0.00000 1.00000
  Sn2 Sn 0.66537 0.33463 0.00000 1.00000
  S1 S 0.93232 0.62519 0.79719 1.00000
  S2 S 0.76142 0.76142 0.20337 1.00000
  S3 S 0.06768 0.37481 0.20281 1.00000
  S4 S 0.62519 0.93232 0.79719 1.00000
  S5 S 0.23858 0.23858 0.79663 1.00000
  S6 S 0.37481 0.06768 0.20281 1.00000
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