ZrAlRu2
Alexandria ALEXAlex-ID: agm068683370 · Space group: I4/mmm (#139)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_7_spg122
ZrAl3Ru4 Zr2AlRu3
2025-01-03 23:01:23
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm068683370).
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 agm068683370
data_agm068683370
_cell_length_a 7.07510
_cell_length_b 7.07510
_cell_length_c 7.07510
_cell_angle_alpha 143.39650
_cell_angle_beta 143.39650
_cell_angle_gamma 52.73069
_cell_volume 125.16259
_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
Zr1 Zr 0.87224 0.87224 0.00000 1.00000
Zr2 Zr 0.12776 0.12776 0.00000 1.00000
Al1 Al 0.62243 0.62243 0.00000 1.00000
Al2 Al 0.37757 0.37757 0.00000 1.00000
Ru1 Ru 0.50000 0.00000 0.50000 1.00000
Ru2 Ru 0.00000 0.50000 0.50000 1.00000
Ru3 Ru 0.75000 0.25000 0.50000 1.00000
Ru4 Ru 0.25000 0.75000 0.50000 1.00000
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