Ir3Au
Alexandria ALEXAlex-ID: agm005489984 · Space group: I4/mmm (#139)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3_6_spg139
Au Ir
2023-03-18 23:32:49.278694
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005489984).
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 agm005489984
data_agm005489984
_cell_length_a 8.36189
_cell_length_b 8.36189
_cell_length_c 8.36189
_cell_angle_alpha 152.71995
_cell_angle_beta 152.71995
_cell_angle_gamma 38.96287
_cell_volume 122.61273
_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 0.50000 0.00000 0.50000 1.00000
Ir2 Ir 0.12664 0.12664 0.00000 1.00000
Ir3 Ir 0.87336 0.87336 0.00000 1.00000
Ir4 Ir 0.75000 0.25000 0.50000 1.00000
Ir5 Ir 0.25000 0.75000 0.50000 1.00000
Ir6 Ir 0.00000 0.50000 0.50000 1.00000
Au1 Au 0.37548 0.37548 0.00000 1.00000
Au2 Au 0.62452 0.62452 0.00000 1.00000
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