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K2PaSnS5

Alexandria ALEX

Alex-ID: agm005155430 · Space group: Cmc2_1 (#36)

Basic Information

Formula
K2PaSnS5
Alex-ID
agm005155430
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
529.58
ų
Cell a
4.2467
Å
Cell b
8.8935
Å
Cell c
14.4393
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2PaSnS5
K
4.00 · 22.2%
Pa
2.00 · 11.1%
Sn
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0950
eV/atom
Formation energy
-1.5175
eV/atom
Corrected total energy
-100.0016
eV
Raw total energy
-93.3670
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3535
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_220_spg36

Decomposition

K2Sn2S5 K3Pa(SnS3)2 KPaS3

Computed at

2023-01-19 13:53:13.055205

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: agm005155430).

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 agm005155430
data_agm005155430
_cell_length_a     4.24671
_cell_length_b     8.89351
_cell_length_c     14.43934
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.81297
_cell_volume       529.57621
_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 0.86071 0.72143 0.80412 1.00000
  K2 K 0.09459 0.18919 0.67569 1.00000
  K3 K 0.13929 0.27857 0.30412 1.00000
  K4 K 0.90541 0.81081 0.17569 1.00000
  Pa1 Pa 0.77949 0.55899 0.52360 1.00000
  Pa2 Pa 0.22051 0.44101 0.02360 1.00000
  Sn1 Sn 0.52673 0.05345 0.94645 1.00000
  Sn2 Sn 0.47327 0.94655 0.44645 1.00000
  S1 S 0.36537 0.73075 0.99784 1.00000
  S2 S 0.69393 0.38786 0.90977 1.00000
  S3 S 0.49592 0.99185 0.78463 1.00000
  S4 S 0.27801 0.55603 0.63894 1.00000
  S5 S 0.93636 0.87272 0.54292 1.00000
  S6 S 0.63463 0.26925 0.49784 1.00000
  S7 S 0.30607 0.61214 0.40977 1.00000
  S8 S 0.50408 0.00815 0.28463 1.00000
  S9 S 0.72199 0.44397 0.13894 1.00000
  S10 S 0.06364 0.12728 0.04292 1.00000
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