NdCu2H8Ir3
Alexandria ALEXAlex-ID: agm006701002 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D8_574_spg1
CuH6Ir NdH6Ir Ir Cu
2024-02-25 00:29:44
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006701002).
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 agm006701002
data_agm006701002
_cell_length_a 5.58178
_cell_length_b 5.79350
_cell_length_c 6.30491
_cell_angle_alpha 117.90390
_cell_angle_beta 101.74347
_cell_angle_gamma 118.20415
_cell_volume 133.10071
_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 0.22505 0.24834 0.41334 1.00000
Cu1 Cu 0.63014 0.93631 0.49461 1.00000
Cu2 Cu 0.98589 0.73569 0.56384 1.00000
H1 H 0.60204 0.70476 0.95249 1.00000
H2 H 0.61791 0.27838 0.79886 1.00000
H3 H 0.11236 0.74324 0.97749 1.00000
H4 H 0.06451 0.17600 0.77256 1.00000
H5 H 0.29855 0.74532 0.70747 1.00000
H6 H 0.72040 0.28262 0.43855 1.00000
H7 H 0.91840 0.68332 0.25678 1.00000
H8 H 0.82884 0.09329 0.00310 1.00000
Ir1 Ir 0.02099 0.46202 0.05697 1.00000
Ir2 Ir 0.50502 0.98737 0.06620 1.00000
Ir3 Ir 0.48455 0.43066 0.01973 1.00000
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