PmSmS3
Alexandria ALEXAlex-ID: agm070336409 · Space group: R-3 (#148)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_3_spg155
PmSmS3
2024-10-28 17:15:29
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm070336409).
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 agm070336409
data_agm070336409
_cell_length_a 7.50362
_cell_length_b 7.50362
_cell_length_c 7.50362
_cell_angle_alpha 56.61723
_cell_angle_beta 56.61723
_cell_angle_gamma 56.61723
_cell_volume 275.39828
_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
Pm1 Pm 0.35328 0.35328 0.35328 1.00000
Pm2 Pm 0.64672 0.64672 0.64672 1.00000
Sm1 Sm 0.85210 0.85210 0.85210 1.00000
Sm2 Sm 0.14790 0.14790 0.14790 1.00000
S1 S 0.75214 0.45212 0.04613 1.00000
S2 S 0.04613 0.75214 0.45212 1.00000
S3 S 0.45212 0.04613 0.75214 1.00000
S4 S 0.24786 0.54788 0.95387 1.00000
S5 S 0.95387 0.24786 0.54788 1.00000
S6 S 0.54788 0.95387 0.24786 1.00000
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