NaIrO3
Alexandria ALEXAlex-ID: agm090224282 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_51_spg2
NaIrO3
2025-03-22 08:03:51
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm090224282).
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 agm090224282
data_agm090224282
_cell_length_a 5.35286
_cell_length_b 5.35286
_cell_length_c 6.07586
_cell_angle_alpha 76.72185
_cell_angle_beta 103.27815
_cell_angle_gamma 61.92669
_cell_volume 137.45338
_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
Na1 Na 0.68990 0.31010 0.37080 1.00000
Na2 Na 0.31010 0.68990 0.62920 1.00000
Ir1 Ir 0.16931 0.16931 0.00000 1.00000
Ir2 Ir 0.83069 0.83069 0.00000 1.00000
O1 O 0.59006 0.79713 0.19421 1.00000
O2 O 0.40994 0.20287 0.80579 1.00000
O3 O 0.79713 0.59006 0.80579 1.00000
O4 O 0.20287 0.40994 0.19421 1.00000
O5 O 0.99646 0.00354 0.20447 1.00000
O6 O 0.00354 0.99646 0.79553 1.00000
Get direct link