Ni4H2Ir
Alexandria ALEXAlex-ID: agm096501341 · Space group: Imm2 (#44)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C4_420_spg2
NiH Ni NiIr
2025-04-10 19:34:03
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm096501341).
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 agm096501341
data_agm096501341
_cell_length_a 2.65263
_cell_length_b 3.62705
_cell_length_c 6.91988
_cell_angle_alpha 74.82303
_cell_angle_beta 78.92995
_cell_angle_gamma 89.99783
_cell_volume 62.97143
_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
Ni1 Ni 0.95829 0.38720 0.15350 1.00000
Ni2 Ni 0.75841 0.18772 0.55333 1.00000
Ni3 Ni 0.35648 0.78488 0.35859 1.00000
Ni4 Ni 0.15999 0.58941 0.75036 1.00000
H1 H 0.94410 0.87104 0.18687 1.00000
H2 H 0.76078 0.68853 0.55106 1.00000
Ir1 Ir 0.56195 0.99122 0.94631 1.00000
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