Ni(IrRh3)2
Alexandria ALEXAlex-ID: agm005656049 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_290_spg8
IrRh6 NiIr
2023-07-08 23:49:12.016270
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005656049).
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 agm005656049
data_agm005656049
_cell_length_a 4.68666
_cell_length_b 4.69539
_cell_length_c 6.79443
_cell_angle_alpha 83.47324
_cell_angle_beta 96.62613
_cell_angle_gamma 60.06248
_cell_volume 126.12800
_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 0.00000 0.00000 0.50000 1.00000
Ir1 Ir 0.43660 0.89378 0.83076 1.00000
Ir2 Ir 0.56340 0.10622 0.16924 1.00000
Rh1 Rh 0.22128 0.78123 0.17028 1.00000
Rh2 Rh 0.88750 0.43978 0.16926 1.00000
Rh3 Rh 0.77872 0.21877 0.82972 1.00000
Rh4 Rh 0.11250 0.56022 0.83074 1.00000
Rh5 Rh 0.33534 0.32798 0.49825 1.00000
Rh6 Rh 0.66466 0.67202 0.50175 1.00000
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