Ir2RhO8
Alexandria ALEXAlex-ID: agm005994797 · Space group: P-3 (#147)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C8_2028_spg147
IrO3 RhO2
2023-09-28 13:56:45
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005994797).
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 agm005994797
data_agm005994797
_cell_length_a 7.86700
_cell_length_b 5.07434
_cell_length_c 5.08560
_cell_angle_alpha 120.22909
_cell_angle_beta 89.70372
_cell_angle_gamma 90.05626
_cell_volume 175.40723
_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 0.24952 0.33246 0.66519 1.00000
Ir2 Ir 0.75048 0.66754 0.33480 1.00000
Rh1 Rh 0.00000 0.00000 0.99999 1.00000
O1 O 0.52986 0.66553 0.33353 1.00000
O2 O 0.47014 0.33447 0.66645 1.00000
O3 O 0.85689 0.68070 0.01780 1.00000
O4 O 0.14547 0.01509 0.33108 1.00000
O5 O 0.14311 0.66314 0.67842 1.00000
O6 O 0.14311 0.31930 0.98218 1.00000
O7 O 0.85453 0.98491 0.66891 1.00000
O8 O 0.85689 0.33686 0.32156 1.00000
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