Nd2Y(H4Pd)3
Alexandria ALEXAlex-ID: agm006582298 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D12_98_spg166
YH4Pd3 YH3 H4Pd NdH4Pd
2024-02-26 10:36:48
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006582298).
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 agm006582298
data_agm006582298
_cell_length_a 6.35205
_cell_length_b 6.35205
_cell_length_c 6.35205
_cell_angle_alpha 60.47745
_cell_angle_beta 60.47745
_cell_angle_gamma 60.47745
_cell_volume 183.18405
_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 0.38626 0.38626 0.38626 1.00000
Nd2 Nd 0.61374 0.61374 0.61374 1.00000
Y1 Y 0.00000 0.00000 0.00000 1.00000
H1 H 0.14884 0.70858 0.70858 1.00000
H2 H 0.57778 0.13756 0.13756 1.00000
H3 H 0.13756 0.13756 0.57778 1.00000
H4 H 0.70858 0.70858 0.14884 1.00000
H5 H 0.13756 0.57778 0.13756 1.00000
H6 H 0.70858 0.14884 0.70858 1.00000
H7 H 0.85116 0.29142 0.29142 1.00000
H8 H 0.42222 0.86244 0.86244 1.00000
H9 H 0.86244 0.86244 0.42222 1.00000
H10 H 0.29142 0.29142 0.85116 1.00000
H11 H 0.86244 0.42222 0.86244 1.00000
H12 H 0.29142 0.85116 0.29142 1.00000
Pd1 Pd 0.00000 0.00000 0.50000 1.00000
Pd2 Pd 0.00000 0.50000 0.00000 1.00000
Pd3 Pd 0.50000 0.00000 0.00000 1.00000
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