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KSnPS4

Alexandria ALEX

Alex-ID: agm067448653 · Space group: P2_1/m (#11)

Basic Information

Formula
KSnPS4
Alex-ID
agm067448653
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
395.80
ų
Cell a
6.7782
Å
Cell b
6.5043
Å
Cell c
9.3603
Å
α angle
90.00
°
β angle
106.44
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSnPS4
K
2.00 · 14.3%
Sn
2.00 · 14.3%
P
2.00 · 14.3%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0316
eV/atom
Formation energy
-0.9857
eV/atom
Corrected total energy
-67.8485
eV
Raw total energy
-62.5408
eV

Electronic Structure

Indirect band gap
1.6777
eV
Direct band gap
1.7943
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_238_spg12

Decomposition

KSnPS4

Computed at

2025-03-07 07:15:30

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: agm067448653).

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 agm067448653
data_agm067448653
_cell_length_a     6.77823
_cell_length_b     6.50429
_cell_length_c     9.36030
_cell_angle_alpha  90.00000
_cell_angle_beta   106.43877
_cell_angle_gamma  90.00000
_cell_volume       395.80357
_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 0.23319 0.25000 0.54158 1.00000
  K2 K 0.76681 0.75000 0.45842 1.00000
  Sn1 Sn 0.21880 0.25000 0.05550 1.00000
  Sn2 Sn 0.78120 0.75000 0.94450 1.00000
  P1 P 0.81701 0.25000 0.74071 1.00000
  P2 P 0.18299 0.75000 0.25929 1.00000
  S1 S 0.97763 0.50324 0.18873 1.00000
  S2 S 0.02237 0.00324 0.81127 1.00000
  S3 S 0.02237 0.49676 0.81127 1.00000
  S4 S 0.97763 0.99676 0.18873 1.00000
  S5 S 0.60322 0.25000 0.85287 1.00000
  S6 S 0.39678 0.75000 0.14713 1.00000
  S7 S 0.71515 0.25000 0.51698 1.00000
  S8 S 0.28485 0.75000 0.48302 1.00000
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