NdH3Pd2
Alexandria ALEXAlex-ID: agm006459236 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_5846_spg14
Nd(HPd)3 NdH4Pd Nd2HPd6
2024-02-27 12:34:40.301125
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006459236).
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 agm006459236
data_agm006459236
_cell_length_a 9.22388
_cell_length_b 5.52439
_cell_length_c 5.75636
_cell_angle_alpha 79.86227
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 288.74365
_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 0.10230 0.69219 0.20731 1.00000
Nd2 Nd 0.39770 0.69219 0.70731 1.00000
Nd3 Nd 0.60230 0.30781 0.29269 1.00000
Nd4 Nd 0.89770 0.30781 0.79269 1.00000
H1 H 0.60948 0.81228 0.38908 1.00000
H2 H 0.89052 0.81228 0.88908 1.00000
H3 H 0.87996 0.85981 0.38453 1.00000
H4 H 0.62004 0.85981 0.88453 1.00000
H5 H 0.35731 0.53142 0.28173 1.00000
H6 H 0.14269 0.53142 0.78173 1.00000
H7 H 0.85731 0.46858 0.21827 1.00000
H8 H 0.64269 0.46858 0.71827 1.00000
H9 H 0.37996 0.14019 0.11547 1.00000
H10 H 0.12004 0.14019 0.61547 1.00000
H11 H 0.10948 0.18772 0.11092 1.00000
H12 H 0.39052 0.18772 0.61092 1.00000
Pd1 Pd 0.75600 0.83609 0.12726 1.00000
Pd2 Pd 0.74400 0.83609 0.62726 1.00000
Pd3 Pd 0.44233 0.81273 0.18848 1.00000
Pd4 Pd 0.05767 0.81273 0.68848 1.00000
Pd5 Pd 0.94233 0.18727 0.31152 1.00000
Pd6 Pd 0.55767 0.18727 0.81152 1.00000
Pd7 Pd 0.25600 0.16391 0.37274 1.00000
Pd8 Pd 0.24400 0.16391 0.87274 1.00000
