NdPdAu2
Alexandria ALEXAlex-ID: agm005687955 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_547_spg62
Nd2Pd3Au4 Nd17Au36 Nd2Pd5Au
2023-07-13 08:20:13.560583
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005687955).
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 agm005687955
data_agm005687955
_cell_length_a 5.46783
_cell_length_b 7.84382
_cell_length_c 15.83829
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 679.28380
_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 0.46047 0.25000 0.14243 1.00000
Nd2 Nd 0.96047 0.75000 0.35757 1.00000
Nd3 Nd 0.53953 0.75000 0.85757 1.00000
Nd4 Nd 0.03953 0.25000 0.64243 1.00000
Nd5 Nd 0.72835 0.25000 0.39535 1.00000
Nd6 Nd 0.22835 0.75000 0.10465 1.00000
Nd7 Nd 0.27165 0.75000 0.60465 1.00000
Nd8 Nd 0.77165 0.25000 0.89535 1.00000
Pd1 Pd 0.22379 0.25000 0.32087 1.00000
Pd2 Pd 0.72379 0.75000 0.17913 1.00000
Pd3 Pd 0.77621 0.75000 0.67913 1.00000
Pd4 Pd 0.27621 0.25000 0.82087 1.00000
Pd5 Pd 0.96523 0.25000 0.07078 1.00000
Pd6 Pd 0.46523 0.75000 0.42922 1.00000
Pd7 Pd 0.03477 0.75000 0.92922 1.00000
Pd8 Pd 0.53477 0.25000 0.57078 1.00000
Au1 Au 0.93952 0.05398 0.21766 1.00000
Au2 Au 0.43952 0.94602 0.28234 1.00000
Au3 Au 0.06048 0.55398 0.78234 1.00000
Au4 Au 0.56048 0.44602 0.71766 1.00000
Au5 Au 0.06048 0.94602 0.78234 1.00000
Au6 Au 0.56048 0.05398 0.71766 1.00000
Au7 Au 0.93952 0.44602 0.21766 1.00000
Au8 Au 0.43952 0.55398 0.28234 1.00000
Au9 Au 0.72709 0.55571 0.03164 1.00000
Au10 Au 0.22709 0.44429 0.46836 1.00000
Au11 Au 0.27291 0.05571 0.96836 1.00000
Au12 Au 0.77291 0.94429 0.53164 1.00000
Au13 Au 0.27291 0.44429 0.96836 1.00000
Au14 Au 0.77291 0.55571 0.53164 1.00000
Au15 Au 0.72709 0.94429 0.03164 1.00000
Au16 Au 0.22709 0.05571 0.46836 1.00000
