PrSm3Sc2
Alexandria ALEXAlex-ID: agm014289155 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_1770_spg63
Pr PrSm4 Sc
2025-04-14 07:10:02
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm014289155).
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 agm014289155
data_agm014289155
_cell_length_a 9.29964
_cell_length_b 9.29964
_cell_length_c 6.10617
_cell_angle_alpha 89.80003
_cell_angle_beta 90.19997
_cell_angle_gamma 135.61211
_cell_volume 369.39684
_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
Pr1 Pr 0.87042 0.87042 0.25000 1.00000
Pr2 Pr 0.12958 0.12958 0.75000 1.00000
Sm1 Sm 0.62188 0.62188 0.75000 1.00000
Sm2 Sm 0.37812 0.37812 0.25000 1.00000
Sm3 Sm 0.04361 0.70298 0.91431 1.00000
Sm4 Sm 0.70298 0.04361 0.58569 1.00000
Sm5 Sm 0.29702 0.95639 0.41431 1.00000
Sm6 Sm 0.95639 0.29702 0.08569 1.00000
Sc1 Sc 0.79136 0.45390 0.42018 1.00000
Sc2 Sc 0.54610 0.20864 0.92018 1.00000
Sc3 Sc 0.45390 0.79136 0.07982 1.00000
Sc4 Sc 0.20864 0.54610 0.57982 1.00000
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