Y3MgIr3
Alexandria ALEXAlex-ID: agm044996418 · Space group: Cmcm (#63)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C3_621_spg63
Y4Ir3 Y2MgIr2 YIr2
2025-01-21 04:17:18
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm044996418).
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
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm044996418
data_agm044996418
_cell_length_a 5.55007
_cell_length_b 5.55007
_cell_length_c 13.77200
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 134.72049
_cell_volume 301.43058
_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
Y1 Y 0.30377 0.69623 0.89479 1.00000
Y2 Y 0.69623 0.30377 0.10521 1.00000
Y3 Y 0.30377 0.69623 0.60521 1.00000
Y4 Y 0.69623 0.30377 0.39479 1.00000
Y5 Y 0.02027 0.97973 0.75000 1.00000
Y6 Y 0.97973 0.02027 0.25000 1.00000
Mg1 Mg 0.00000 0.00000 0.00000 1.00000
Mg2 Mg 0.00000 0.00000 0.50000 1.00000
Ir1 Ir 0.59590 0.40410 0.90654 1.00000
Ir2 Ir 0.40410 0.59590 0.09346 1.00000
Ir3 Ir 0.59590 0.40410 0.59346 1.00000
Ir4 Ir 0.40410 0.59590 0.40654 1.00000
Ir5 Ir 0.74069 0.25931 0.75000 1.00000
Ir6 Ir 0.25931 0.74069 0.25000 1.00000
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