Cs3SnPS7
Alexandria ALEXAlex-ID: agm021809385 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3D7_13_spg2
Cs3SnPS7
2025-01-29 07:07:31
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm021809385).
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 agm021809385
data_agm021809385
_cell_length_a 7.47972
_cell_length_b 9.99832
_cell_length_c 12.41699
_cell_angle_alpha 100.60741
_cell_angle_beta 92.33905
_cell_angle_gamma 113.48806
_cell_volume 830.36325
_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
Cs1 Cs 0.48543 0.52644 0.79291 1.00000
Cs2 Cs 0.51457 0.47356 0.20709 1.00000
Cs3 Cs 0.21143 0.88586 0.39527 1.00000
Cs4 Cs 0.78857 0.11414 0.60473 1.00000
Cs5 Cs 0.18483 0.81880 0.01825 1.00000
Cs6 Cs 0.81517 0.18120 0.98175 1.00000
Sn1 Sn 0.00317 0.41724 0.36596 1.00000
Sn2 Sn 0.99683 0.58276 0.63404 1.00000
P1 P 0.71561 0.94046 0.22095 1.00000
P2 P 0.28439 0.05954 0.77905 1.00000
S1 S 0.66534 0.80265 0.06992 1.00000
S2 S 0.33466 0.19735 0.93008 1.00000
S3 S 0.02616 0.07364 0.21259 1.00000
S4 S 0.97384 0.92636 0.78741 1.00000
S5 S 0.13422 0.22167 0.36287 1.00000
S6 S 0.86578 0.77833 0.63713 1.00000
S7 S 0.26262 0.59689 0.52137 1.00000
S8 S 0.73738 0.40311 0.47863 1.00000
S9 S 0.02130 0.50869 0.20455 1.00000
S10 S 0.97870 0.49131 0.79545 1.00000
S11 S 0.41012 0.91277 0.76786 1.00000
S12 S 0.58988 0.08723 0.23214 1.00000
S13 S 0.68955 0.84375 0.35093 1.00000
S14 S 0.31045 0.15625 0.64907 1.00000
