Sm(PaS3)2
Alexandria ALEXAlex-ID: agm003486166 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_992_spg12
Sm2PaS5 Sm(Pa2S5)2 Pa2S5
2022-03-10 23:58:35.563763
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003486166).
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 agm003486166
data_agm003486166
_cell_length_a 5.16037
_cell_length_b 7.26447
_cell_length_c 7.83169
_cell_angle_alpha 72.28505
_cell_angle_beta 70.76433
_cell_angle_gamma 69.19560
_cell_volume 253.22471
_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 0.00000 0.50000 0.50000 1.00000
Pa1 Pa 0.18414 0.74286 0.88886 1.00000
Pa2 Pa 0.81586 0.25714 0.11114 1.00000
S1 S 0.74292 0.63874 0.87543 1.00000
S2 S 0.25708 0.36126 0.12457 1.00000
S3 S 0.96569 0.85446 0.21415 1.00000
S4 S 0.36866 0.70651 0.55616 1.00000
S5 S 0.03431 0.14554 0.78585 1.00000
S6 S 0.63134 0.29349 0.44384 1.00000
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