SnPS3
Alexandria ALEXAlex-ID: agm003205201 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_86_spg12
SnPS3
2021-12-03 23:19:45.572565
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003205201).
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
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# CIF generated by HEAS from Alexandria entry agm003205201
data_agm003205201
_cell_length_a 7.00015
_cell_length_b 7.00015
_cell_length_c 7.50219
_cell_angle_alpha 82.22251
_cell_angle_beta 82.22251
_cell_angle_gamma 125.98857
_cell_volume 283.93970
_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
Sn1 Sn 0.66113 0.33887 0.00000 1.00000
Sn2 Sn 0.33887 0.66113 0.00000 1.00000
P1 P 0.05300 0.05300 0.84270 1.00000
P2 P 0.94700 0.94700 0.15730 1.00000
S1 S 0.75928 0.75928 0.77375 1.00000
S2 S 0.24072 0.24072 0.22625 1.00000
S3 S 0.08801 0.36074 0.75343 1.00000
S4 S 0.36074 0.08801 0.75343 1.00000
S5 S 0.91199 0.63926 0.24657 1.00000
S6 S 0.63926 0.91199 0.24657 1.00000
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