Pr3SmIr3
Alexandria ALEXAlex-ID: agm003545381 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C3_330_spg12
Pr5Ir3 Sm5Ir3 SmIr2
2022-04-04 04:21:05.783236
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003545381).
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 agm003545381
data_agm003545381
_cell_length_a 7.33540
_cell_length_b 7.33540
_cell_length_c 7.09661
_cell_angle_alpha 79.74605
_cell_angle_beta 79.74605
_cell_angle_gamma 81.39938
_cell_volume 367.00513
_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 0.70245 0.70245 0.50356 1.00000
Pr2 Pr 0.19140 0.80860 0.50000 1.00000
Pr3 Pr 0.80860 0.19140 0.50000 1.00000
Pr4 Pr 0.27553 0.72447 0.00000 1.00000
Pr5 Pr 0.72447 0.27553 0.00000 1.00000
Pr6 Pr 0.29755 0.29755 0.49644 1.00000
Sm1 Sm 0.78424 0.78424 0.95866 1.00000
Sm2 Sm 0.21576 0.21576 0.04134 1.00000
Ir1 Ir 0.94817 0.94817 0.21308 1.00000
Ir2 Ir 0.98894 0.49143 0.74182 1.00000
Ir3 Ir 0.49143 0.98894 0.74182 1.00000
Ir4 Ir 0.01106 0.50857 0.25818 1.00000
Ir5 Ir 0.50857 0.01106 0.25818 1.00000
Ir6 Ir 0.05183 0.05183 0.78692 1.00000
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