KIr3
Alexandria ALEXAlex-ID: agm005488636 · Space group: I4/mmm (#139)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3_6_spg139
Ir K
2023-03-19 00:11:53.084129
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005488636).
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 agm005488636
data_agm005488636
_cell_length_a 8.47607
_cell_length_b 8.47607
_cell_length_c 8.47607
_cell_angle_alpha 151.86690
_cell_angle_beta 151.86690
_cell_angle_gamma 40.20770
_cell_volume 135.12279
_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
K1 K 0.62631 0.62631 0.00000 1.00000
K2 K 0.37369 0.37369 0.00000 1.00000
Ir1 Ir 0.00000 0.50000 0.50000 1.00000
Ir2 Ir 0.50000 0.00000 0.50000 1.00000
Ir3 Ir 0.75000 0.25000 0.50000 1.00000
Ir4 Ir 0.25000 0.75000 0.50000 1.00000
Ir5 Ir 0.87861 0.87861 0.00000 1.00000
Ir6 Ir 0.12139 0.12139 0.00000 1.00000
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