Rb2IrNCl5O
Alexandria ALEXAlex-ID: agm010887745 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD2E5_15_spg19
Rb2IrCl6 RbN4Cl RbNO3 IrO2
2024-12-23 13:47:03.947419
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010887745).
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 agm010887745
data_agm010887745
_cell_length_a 7.58526
_cell_length_b 10.36198
_cell_length_c 13.95200
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1096.60249
_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
Rb1 Rb 0.33015 0.99556 0.35867 1.00000
Rb2 Rb 0.16985 0.99556 0.85867 1.00000
Rb3 Rb 0.83015 0.49556 0.14133 1.00000
Rb4 Rb 0.16985 0.50444 0.85867 1.00000
Rb5 Rb 0.66985 0.49556 0.64133 1.00000
Rb6 Rb 0.66985 0.00444 0.64133 1.00000
Rb7 Rb 0.83015 0.00444 0.14133 1.00000
Rb8 Rb 0.33015 0.50444 0.35867 1.00000
Ir1 Ir 0.20500 0.25000 0.61078 1.00000
Ir2 Ir 0.70500 0.75000 0.88922 1.00000
Ir3 Ir 0.79500 0.75000 0.38922 1.00000
Ir4 Ir 0.29500 0.25000 0.11078 1.00000
N1 N 0.45512 0.25000 0.00873 1.00000
N2 N 0.95512 0.75000 0.49127 1.00000
N3 N 0.04488 0.25000 0.50873 1.00000
N4 N 0.54488 0.75000 0.99127 1.00000
Cl1 Cl 0.96343 0.25000 0.71889 1.00000
Cl2 Cl 0.90419 0.75000 0.75354 1.00000
Cl3 Cl 0.71168 0.52031 0.88516 1.00000
Cl4 Cl 0.21168 0.02031 0.61484 1.00000
Cl5 Cl 0.95377 0.75000 0.99361 1.00000
Cl6 Cl 0.54623 0.75000 0.49361 1.00000
Cl7 Cl 0.28832 0.47969 0.11484 1.00000
Cl8 Cl 0.53657 0.25000 0.21889 1.00000
Cl9 Cl 0.78832 0.52031 0.38516 1.00000
Cl10 Cl 0.71168 0.97969 0.88516 1.00000
Cl11 Cl 0.59581 0.75000 0.25354 1.00000
Cl12 Cl 0.21168 0.47969 0.61484 1.00000
Cl13 Cl 0.28832 0.02031 0.11484 1.00000
Cl14 Cl 0.40419 0.25000 0.74646 1.00000
Cl15 Cl 0.45377 0.25000 0.50639 1.00000
Cl16 Cl 0.04623 0.25000 0.00639 1.00000
Cl17 Cl 0.03657 0.75000 0.28111 1.00000
Cl18 Cl 0.09581 0.25000 0.24646 1.00000
Cl19 Cl 0.46343 0.75000 0.78111 1.00000
Cl20 Cl 0.78832 0.97969 0.38516 1.00000
O1 O 0.88945 0.25000 0.49786 1.00000
O2 O 0.61055 0.25000 0.99786 1.00000
O3 O 0.11055 0.75000 0.50214 1.00000
O4 O 0.38945 0.75000 0.00214 1.00000
