Sn3AsS2
Alexandria ALEXAlex-ID: agm017271241 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_1824_spg62
Sn4As3 As SnS
2025-04-14 09:13:32
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017271241).
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 agm017271241
data_agm017271241
_cell_length_a 5.72700
_cell_length_b 8.37839
_cell_length_c 12.44937
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 597.35876
_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 0.25000 0.59895 0.58480 1.00000
Sn2 Sn 0.25000 0.09895 0.91520 1.00000
Sn3 Sn 0.25000 0.62175 0.92015 1.00000
Sn4 Sn 0.25000 0.12175 0.57985 1.00000
Sn5 Sn 0.25000 0.61413 0.24531 1.00000
Sn6 Sn 0.25000 0.11413 0.25469 1.00000
Sn7 Sn 0.75000 0.88587 0.74531 1.00000
Sn8 Sn 0.75000 0.38587 0.75469 1.00000
Sn9 Sn 0.75000 0.87825 0.42015 1.00000
Sn10 Sn 0.75000 0.37825 0.07985 1.00000
Sn11 Sn 0.75000 0.90105 0.08480 1.00000
Sn12 Sn 0.75000 0.40105 0.41520 1.00000
As1 As 0.25000 0.87154 0.08355 1.00000
As2 As 0.25000 0.37154 0.41645 1.00000
As3 As 0.75000 0.62846 0.58355 1.00000
As4 As 0.75000 0.12846 0.91645 1.00000
S1 S 0.25000 0.87760 0.75621 1.00000
S2 S 0.25000 0.37760 0.74379 1.00000
S3 S 0.25000 0.88523 0.41405 1.00000
S4 S 0.25000 0.38523 0.08595 1.00000
S5 S 0.75000 0.61477 0.91405 1.00000
S6 S 0.75000 0.11477 0.58595 1.00000
S7 S 0.75000 0.62240 0.25621 1.00000
S8 S 0.75000 0.12240 0.24379 1.00000
