Y5(IrO6)2
Alexandria ALEXAlex-ID: agm005682095 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B5C12_4_spg12
Y2Ir2O7 Y6IrO12 Y2O3
2023-06-26 02:52:32.902119
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005682095).
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 agm005682095
data_agm005682095
_cell_length_a 6.04118
_cell_length_b 6.88998
_cell_length_c 7.23434
_cell_angle_alpha 105.27514
_cell_angle_beta 90.00000
_cell_angle_gamma 116.00203
_cell_volume 258.75154
_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 0.30029 0.60059 0.63916 1.00000
Y2 Y 0.30652 0.61304 0.16741 1.00000
Y3 Y 0.00000 0.00000 0.50000 1.00000
Y4 Y 0.69348 0.38696 0.83259 1.00000
Y5 Y 0.69971 0.39941 0.36084 1.00000
Ir1 Ir 0.75237 0.00000 1.00000 1.00000
Ir2 Ir 0.24763 1.00000 0.00000 1.00000
O1 O 0.99920 0.99840 0.17590 1.00000
O2 O 0.10004 0.66523 0.91360 1.00000
O3 O 0.56519 0.66523 0.91360 1.00000
O4 O 0.09710 0.69758 0.42732 1.00000
O5 O 0.60048 0.69758 0.42732 1.00000
O6 O 0.50049 0.00099 0.81470 1.00000
O7 O 0.49951 0.99901 0.18530 1.00000
O8 O 0.90290 0.30242 0.57268 1.00000
O9 O 0.39952 0.30242 0.57268 1.00000
O10 O 0.89996 0.33477 0.08640 1.00000
O11 O 0.43481 0.33477 0.08640 1.00000
O12 O 0.00080 0.00160 0.82410 1.00000
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