Ir2(CN2)3
Alexandria ALEXAlex-ID: agm005508625 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C6_116_spg12
N2 C IrN2
2023-03-15 10:34:42.568068
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005508625).
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 agm005508625
data_agm005508625
_cell_length_a 9.22895
_cell_length_b 3.25400
_cell_length_c 5.08329
_cell_angle_alpha 90.00000
_cell_angle_beta 65.62362
_cell_angle_gamma 79.84607
_cell_volume 136.41846
_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 0.34069 0.82965 0.01062 1.00000
Ir2 Ir 0.65931 0.17035 0.98938 1.00000
C1 C 0.64862 0.67569 0.49681 1.00000
C2 C 0.35138 0.32431 0.50319 1.00000
C3 C 0.00000 0.00000 0.50000 1.00000
N1 N 0.32529 0.33735 0.75822 1.00000
N2 N 0.67471 0.66265 0.24178 1.00000
N3 N 0.39862 0.30069 0.22885 1.00000
N4 N 0.60138 0.69931 0.77115 1.00000
N5 N 0.10560 0.94720 0.25093 1.00000
N6 N 0.89440 0.05280 0.74907 1.00000
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