Ca3SmY3S8
Alexandria ALEXAlex-ID: agm004686271 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C3D8_3_spg12
Sm2(YS2)3 Sm4(YS2)11 Y5S6 CaS
2023-02-19 23:02:02.017767
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004686271).
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 agm004686271
data_agm004686271
_cell_length_a 7.91358
_cell_length_b 7.91366
_cell_length_c 7.99345
_cell_angle_alpha 119.66926
_cell_angle_beta 89.99990
_cell_angle_gamma 119.99973
_cell_volume 355.73371
_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
Ca1 Ca 0.00000 0.00000 0.00000 1.00000
Ca2 Ca 0.00000 0.50000 0.00000 1.00000
Ca3 Ca 0.50000 0.50000 0.00000 1.00000
Sm1 Sm 0.00000 0.00000 0.50000 1.00000
Y1 Y 0.50000 0.00000 0.50000 1.00000
Y2 Y 0.50000 0.50000 0.50000 1.00000
Y3 Y 0.00000 0.50000 0.50000 1.00000
S1 S 0.25183 0.50366 0.25548 1.00000
S2 S 0.74817 0.49634 0.74452 1.00000
S3 S 0.75113 0.50227 0.25778 1.00000
S4 S 0.24887 0.49773 0.74222 1.00000
S5 S 0.75111 0.00668 0.25777 1.00000
S6 S 0.24889 0.99332 0.74223 1.00000
S7 S 0.25557 0.00668 0.25777 1.00000
S8 S 0.74443 0.99332 0.74223 1.00000
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