Sm3InS6
Alexandria ALEXAlex-ID: agm003247604 · Space group: Pnnm (#58)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C6_53_spg58
Sm3InS6
2021-12-20 01:08:54.291076
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003247604).
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 agm003247604
data_agm003247604
_cell_length_a 3.93386
_cell_length_b 13.73758
_cell_length_c 16.71411
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 903.25825
_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
Sm1 Sm 0.50000 0.68928 0.35443 1.00000
Sm2 Sm 0.50000 0.31072 0.64557 1.00000
Sm3 Sm 0.00000 0.18928 0.14557 1.00000
Sm4 Sm 0.00000 0.81072 0.85443 1.00000
Sm5 Sm 0.00000 0.74852 0.10692 1.00000
Sm6 Sm 0.00000 0.25148 0.89308 1.00000
Sm7 Sm 0.50000 0.24852 0.39308 1.00000
Sm8 Sm 0.50000 0.75148 0.60692 1.00000
Sm9 Sm 0.00000 0.96046 0.27637 1.00000
Sm10 Sm 0.00000 0.03954 0.72363 1.00000
Sm11 Sm 0.50000 0.46046 0.22363 1.00000
Sm12 Sm 0.50000 0.53954 0.77637 1.00000
In1 In 0.00000 0.50000 0.00000 1.00000
In2 In 0.50000 0.00000 0.50000 1.00000
In3 In 0.00000 0.50000 0.50000 1.00000
In4 In 0.50000 0.00000 0.00000 1.00000
S1 S 0.00000 0.97905 0.10379 1.00000
S2 S 0.00000 0.02095 0.89621 1.00000
S3 S 0.50000 0.47905 0.39621 1.00000
S4 S 0.50000 0.52095 0.60379 1.00000
S5 S 0.00000 0.69086 0.48049 1.00000
S6 S 0.00000 0.30914 0.51951 1.00000
S7 S 0.50000 0.19086 0.01951 1.00000
S8 S 0.50000 0.80914 0.98049 1.00000
S9 S 0.50000 0.88884 0.38376 1.00000
S10 S 0.50000 0.11116 0.61624 1.00000
S11 S 0.00000 0.38884 0.11624 1.00000
S12 S 0.00000 0.61116 0.88376 1.00000
S13 S 0.00000 0.61235 0.25343 1.00000
S14 S 0.00000 0.38765 0.74657 1.00000
S15 S 0.50000 0.11235 0.24657 1.00000
S16 S 0.50000 0.88765 0.75343 1.00000
S17 S 0.00000 0.90457 0.58550 1.00000
S18 S 0.00000 0.09543 0.41450 1.00000
S19 S 0.50000 0.40457 0.91450 1.00000
S20 S 0.50000 0.59543 0.08550 1.00000
S21 S 0.00000 0.68144 0.71430 1.00000
S22 S 0.00000 0.31856 0.28570 1.00000
S23 S 0.50000 0.18144 0.78570 1.00000
S24 S 0.50000 0.81856 0.21430 1.00000
