IrN7ClO6
Alexandria ALEXAlex-ID: agm005233012 · Space group: I4 (#79)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC6D7_13_spg79
N2O NO2 N2Cl IrO2
2023-05-06 23:50:33.978671
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005233012).
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 agm005233012
data_agm005233012
_cell_length_a 7.51494
_cell_length_b 7.51494
_cell_length_c 7.51494
_cell_angle_alpha 116.85993
_cell_angle_beta 116.85993
_cell_angle_gamma 95.53065
_cell_volume 312.76247
_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 0.82424 0.82424 0.00000 1.00000
N1 N 0.65322 0.65322 0.00000 1.00000
N2 N 0.07187 0.00856 0.33429 1.00000
N3 N 0.67427 0.73758 0.66571 1.00000
N4 N 0.73758 0.07187 0.06331 1.00000
N5 N 0.00856 0.67427 0.93669 1.00000
N6 N 0.11978 0.61978 0.50000 1.00000
N7 N 0.61978 0.11978 0.50000 1.00000
Cl1 Cl 0.08373 0.08373 0.00000 1.00000
O1 O 0.24383 0.74383 0.50000 1.00000
O2 O 0.74383 0.24383 0.50000 1.00000
O3 O 0.18851 0.51467 0.58792 1.00000
O4 O 0.92675 0.60059 0.41208 1.00000
O5 O 0.60059 0.18851 0.67384 1.00000
O6 O 0.51467 0.92675 0.32616 1.00000
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