K2PaSnS5
Alexandria ALEXAlex-ID: agm005155430 · Space group: Cmc2_1 (#36)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D5_220_spg36
K2Sn2S5 K3Pa(SnS3)2 KPaS3
2023-01-19 13:53:13.055205
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005155430).
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 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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