NdH5Ir
Alexandria ALEXAlex-ID: agm005779642 · Space group: Immm (#71)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC5_405_spg71
NdH3Ir NdH6Ir
2023-07-10 00:52:45.165465
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005779642).
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 agm005779642
data_agm005779642
_cell_length_a 4.61897
_cell_length_b 4.61897
_cell_length_c 7.92225
_cell_angle_alpha 64.62024
_cell_angle_beta 64.62024
_cell_angle_gamma 62.99507
_cell_volume 130.18219
_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
Nd1 Nd 0.50002 0.49998 0.75000 1.00000
Nd2 Nd 0.49998 0.50002 0.25000 1.00000
H1 H 0.42289 0.91323 0.91615 1.00000
H2 H 0.42283 0.91363 0.41588 1.00000
H3 H 0.91323 0.42289 0.41615 1.00000
H4 H 0.00002 0.99998 0.75000 1.00000
H5 H 0.08637 0.57717 0.08412 1.00000
H6 H 0.91363 0.42283 0.91588 1.00000
H7 H 0.99998 0.00002 0.25000 1.00000
H8 H 0.08677 0.57711 0.58385 1.00000
H9 H 0.57717 0.08637 0.58412 1.00000
H10 H 0.57711 0.08677 0.08385 1.00000
Ir1 Ir 0.00000 0.00000 0.00000 1.00000
Ir2 Ir 0.00000 0.00000 0.50000 1.00000
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