K3IrN2
Alexandria ALEXAlex-ID: agm005677500 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_87_spg14
K5(IrN)3 K KN3
2023-08-23 18:33:50.315209
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005677500).
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 agm005677500
data_agm005677500
_cell_length_a 6.54317
_cell_length_b 9.79892
_cell_length_c 10.03771
_cell_angle_alpha 89.99999
_cell_angle_beta 109.87327
_cell_angle_gamma 90.00000
_cell_volume 605.25051
_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
K1 K 0.26519 0.95327 0.01243 1.00000
K2 K 0.23481 0.45327 0.48757 1.00000
K3 K 0.73481 0.04673 0.98757 1.00000
K4 K 0.76519 0.54673 0.51243 1.00000
K5 K 0.37718 0.53370 0.14166 1.00000
K6 K 0.12282 0.03370 0.35834 1.00000
K7 K 0.62282 0.46630 0.85834 1.00000
K8 K 0.87718 0.96630 0.64166 1.00000
K9 K 0.93234 0.70106 0.18181 1.00000
K10 K 0.56766 0.20106 0.31819 1.00000
K11 K 0.06766 0.29894 0.81819 1.00000
K12 K 0.43234 0.79894 0.68181 1.00000
Ir1 Ir 0.53935 0.83159 0.33215 1.00000
Ir2 Ir 0.96065 0.33159 0.16785 1.00000
Ir3 Ir 0.46065 0.16841 0.66785 1.00000
Ir4 Ir 0.03935 0.66841 0.83215 1.00000
N1 N 0.69200 0.92525 0.24412 1.00000
N2 N 0.80800 0.42525 0.25588 1.00000
N3 N 0.30800 0.07475 0.75588 1.00000
N4 N 0.19200 0.57475 0.74412 1.00000
N5 N 0.38259 0.70641 0.38566 1.00000
N6 N 0.11741 0.20641 0.11434 1.00000
N7 N 0.61741 0.29359 0.61434 1.00000
N8 N 0.88259 0.79359 0.88566 1.00000
