Cu2IrN
Alexandria ALEXAlex-ID: agm002860103 · Space group: I-42d (#122)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_317_spg122
IrN2 Cu Ir
2023-03-26 11:19:07.666292
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002860103).
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 agm002860103
data_agm002860103
_cell_length_a 7.23876
_cell_length_b 7.23876
_cell_length_c 5.46991
_cell_angle_alpha 48.57121
_cell_angle_beta 48.57121
_cell_angle_gamma 90.00000
_cell_volume 101.06645
_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 0.00000 0.00000 0.00000 1.00000
Ir2 Ir 0.75000 0.25000 0.50000 1.00000
Cu1 Cu 0.52623 0.12500 0.25000 1.00000
Cu2 Cu 0.22377 0.62500 0.25000 1.00000
Cu3 Cu 0.37500 0.47377 0.75000 1.00000
Cu4 Cu 0.87500 0.77623 0.75000 1.00000
N1 N 0.50000 0.50000 0.00000 1.00000
N2 N 0.25000 0.75000 0.50000 1.00000
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