Zr2NbIr5Ru
Alexandria ALEXAlex-ID: agm005176065 · Space group: I4/mcm (#140)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D5_275_spg140
ZrIr ZrNb2Ir9 ZrRu
2023-01-19 22:57:55.093119
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005176065).
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 agm005176065
data_agm005176065
_cell_length_a 7.69912
_cell_length_b 7.69912
_cell_length_c 7.65585
_cell_angle_alpha 120.18714
_cell_angle_beta 120.18714
_cell_angle_gamma 90.00000
_cell_volume 319.06896
_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 0.12269 0.37731 0.00000 1.00000
Zr2 Zr 0.62269 0.12269 1.00000 1.00000
Zr3 Zr 0.37731 0.87731 0.00000 1.00000
Zr4 Zr 0.87731 0.62269 0.00000 1.00000
Nb1 Nb 0.25000 0.25000 0.50000 1.00000
Nb2 Nb 0.75000 0.75000 0.50000 1.00000
Ir1 Ir 0.94404 0.44404 0.27308 1.00000
Ir2 Ir 0.67096 0.17096 0.72692 1.00000
Ir3 Ir 0.05596 0.55596 0.72692 1.00000
Ir4 Ir 0.17096 0.05596 0.72692 1.00000
Ir5 Ir 0.55596 0.67096 0.72692 1.00000
Ir6 Ir 0.82904 0.94404 0.27308 1.00000
Ir7 Ir 0.44404 0.32904 0.27308 1.00000
Ir8 Ir 0.32904 0.82904 0.27308 1.00000
Ir9 Ir 0.50000 0.50000 0.00000 1.00000
Ir10 Ir 0.00000 0.00000 0.00000 1.00000
Ru1 Ru 0.25000 0.75000 0.50000 1.00000
Ru2 Ru 0.75000 0.25000 0.50000 1.00000
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