Zr2Ir
Alexandria ALEXAlex-ID: agm005509201 · Space group: I4_1/amd (#141)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2_39_spg141
Zr2Ir
2023-05-07 14:19:32
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005509201).
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 agm005509201
data_agm005509201
_cell_length_a 4.04953
_cell_length_b 4.04953
_cell_length_c 14.44501
_cell_angle_alpha 98.05771
_cell_angle_beta 98.05771
_cell_angle_gamma 90.00000
_cell_volume 232.17814
_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
Ir1 Ir 0.08343 0.08343 0.16685 1.00000
Ir2 Ir 0.91657 0.91657 0.83315 1.00000
Ir3 Ir 0.33343 0.83343 0.66685 1.00000
Ir4 Ir 0.16657 0.66657 0.33315 1.00000
Zr1 Zr 0.25414 0.25414 0.50827 1.00000
Zr2 Zr 0.74586 0.74586 0.49173 1.00000
Zr3 Zr 0.50414 0.00414 0.00827 1.00000
Zr4 Zr 0.99586 0.49586 0.99173 1.00000
Zr5 Zr 0.41371 0.41371 0.82742 1.00000
Zr6 Zr 0.58629 0.58629 0.17258 1.00000
Zr7 Zr 0.66371 0.16371 0.32742 1.00000
Zr8 Zr 0.83629 0.33629 0.67258 1.00000
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