H3IrN
Alexandria ALEXAlex-ID: agm071241264 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_10645_spg11
Ir H3N
2024-10-21 23:08:41.336840
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071241264).
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 agm071241264
data_agm071241264
_cell_length_a 4.57187
_cell_length_b 6.21515
_cell_length_c 7.47295
_cell_angle_alpha 92.43678
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 212.15111
_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
H1 H 0.60006 0.80311 0.19406 1.00000
H2 H 0.91797 0.69381 0.92102 1.00000
H3 H 0.10006 0.19689 0.80594 1.00000
H4 H 0.41797 0.30619 0.07898 1.00000
H5 H 0.28101 0.69246 0.91963 1.00000
H6 H 0.77820 0.46024 0.65464 1.00000
H7 H 0.27820 0.53976 0.34536 1.00000
H8 H 0.78101 0.30754 0.08037 1.00000
H9 H 0.42094 0.46017 0.65393 1.00000
H10 H 0.92094 0.53983 0.34607 1.00000
H11 H 0.10186 0.87185 0.04946 1.00000
H12 H 0.60186 0.12815 0.95054 1.00000
Ir1 Ir 0.09984 0.14873 0.38795 1.00000
Ir2 Ir 0.59982 0.01388 0.32422 1.00000
Ir3 Ir 0.59984 0.85127 0.61205 1.00000
Ir4 Ir 0.09982 0.98612 0.67578 1.00000
N1 N 0.60016 0.20986 0.07340 1.00000
N2 N 0.59938 0.55332 0.68939 1.00000
N3 N 0.10016 0.79014 0.92660 1.00000
N4 N 0.09938 0.44668 0.31061 1.00000
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