Pa2AlRu3
Alexandria ALEXAlex-ID: agm005681806 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_8_spg166
PaAlRu2 PaRu
2023-08-07 03:59:26.027342
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005681806).
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 agm005681806
data_agm005681806
_cell_length_a 5.01767
_cell_length_b 5.01767
_cell_length_c 5.01767
_cell_angle_alpha 69.26763
_cell_angle_beta 69.26763
_cell_angle_gamma 69.26763
_cell_volume 106.65479
_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
Pa1 Pa 0.36927 0.36927 0.36927 1.00000
Pa2 Pa 0.63073 0.63073 0.63073 1.00000
Al1 Al 0.00000 0.00000 0.00000 1.00000
Ru1 Ru 0.00000 0.00000 0.50000 1.00000
Ru2 Ru 0.50000 0.00000 0.00000 1.00000
Ru3 Ru 0.00000 0.50000 0.00000 1.00000
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