NiIr5
Alexandria ALEXAlex-ID: agm010169985 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5_2_spg8
NiIr Ir
2025-04-16 16:50:38
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010169985).
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 agm010169985
data_agm010169985
_cell_length_a 4.68339
_cell_length_b 4.68339
_cell_length_c 7.60988
_cell_angle_alpha 65.96471
_cell_angle_beta 114.03529
_cell_angle_gamma 146.09564
_cell_volume 84.24500
_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
Ni1 Ni 0.50000 0.50000 0.50000 1.00000
Ir1 Ir 0.16813 0.83187 0.33804 1.00000
Ir2 Ir 0.83564 0.16436 0.17144 1.00000
Ir3 Ir 0.50000 0.50000 0.00000 1.00000
Ir4 Ir 0.16436 0.83564 0.82856 1.00000
Ir5 Ir 0.83187 0.16813 0.66196 1.00000
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