PrY3Al4O12
Alexandria ALEXAlex-ID: agm044989499 · Space group: R32 (#155)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C4D12_350_spg166
PrAlO3 Y3Al5O12 Y2O3
2024-12-07 03:04:58.432390
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm044989499).
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 agm044989499
data_agm044989499
_cell_length_a 9.10017
_cell_length_b 9.10017
_cell_length_c 9.10017
_cell_angle_alpha 34.10066
_cell_angle_beta 34.10066
_cell_angle_gamma 34.10066
_cell_volume 211.18533
_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 0.50000 0.50000 0.50000 1.00000
Y1 Y 0.74970 0.74970 0.74970 1.00000
Y2 Y 0.25030 0.25030 0.25030 1.00000
Y3 Y 0.00000 0.00000 0.00000 1.00000
Al1 Al 0.87546 0.87546 0.87546 1.00000
Al2 Al 0.37436 0.37436 0.37436 1.00000
Al3 Al 0.62564 0.62564 0.62564 1.00000
Al4 Al 0.12454 0.12454 0.12454 1.00000
O1 O 0.82493 0.24936 0.67849 1.00000
O2 O 0.32151 0.75064 0.17507 1.00000
O3 O 0.24936 0.67849 0.82493 1.00000
O4 O 0.75064 0.17507 0.32151 1.00000
O5 O 0.67849 0.82493 0.24936 1.00000
O6 O 0.17507 0.32151 0.75064 1.00000
O7 O 0.50000 0.05478 0.94522 1.00000
O8 O 0.00000 0.57445 0.42555 1.00000
O9 O 0.05478 0.94522 0.50000 1.00000
O10 O 0.57445 0.42555 0.00000 1.00000
O11 O 0.94522 0.50000 0.05478 1.00000
O12 O 0.42555 0.00000 0.57445 1.00000
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