KSnPS4
Alexandria ALEXAlex-ID: agm067448653 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD4_238_spg12
KSnPS4
2025-03-07 07:15:30
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm067448653).
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
@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…
# 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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