PaSiPd2
Alexandria ALEXAlex-ID: agm005691054 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_547_spg62
Pa(SiPd)2 PaSiPd PaPd3
2023-07-13 14:17:50.345478
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005691054).
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 agm005691054
data_agm005691054
_cell_length_a 5.44860
_cell_length_b 6.80969
_cell_length_c 15.59273
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 578.54089
_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
Pa1 Pa 0.50239 0.25000 0.14503 1.00000
Pa2 Pa 0.00239 0.75000 0.35497 1.00000
Pa3 Pa 0.49761 0.75000 0.85497 1.00000
Pa4 Pa 0.99761 0.25000 0.64503 1.00000
Pa5 Pa 0.72846 0.25000 0.40091 1.00000
Pa6 Pa 0.22846 0.75000 0.09909 1.00000
Pa7 Pa 0.27154 0.75000 0.59909 1.00000
Pa8 Pa 0.77154 0.25000 0.90091 1.00000
Si1 Si 0.21281 0.25000 0.31966 1.00000
Si2 Si 0.71281 0.75000 0.18034 1.00000
Si3 Si 0.78719 0.75000 0.68034 1.00000
Si4 Si 0.28719 0.25000 0.81966 1.00000
Si5 Si 0.01412 0.25000 0.07412 1.00000
Si6 Si 0.51412 0.75000 0.42588 1.00000
Si7 Si 0.98588 0.75000 0.92588 1.00000
Si8 Si 0.48588 0.25000 0.57412 1.00000
Pd1 Pd 0.97620 0.04500 0.21470 1.00000
Pd2 Pd 0.47620 0.95500 0.28530 1.00000
Pd3 Pd 0.02380 0.54500 0.78530 1.00000
Pd4 Pd 0.52380 0.45500 0.71470 1.00000
Pd5 Pd 0.02380 0.95500 0.78530 1.00000
Pd6 Pd 0.52380 0.04500 0.71470 1.00000
Pd7 Pd 0.97620 0.45500 0.21470 1.00000
Pd8 Pd 0.47620 0.54500 0.28530 1.00000
Pd9 Pd 0.72999 0.54797 0.03531 1.00000
Pd10 Pd 0.22999 0.45203 0.46469 1.00000
Pd11 Pd 0.27001 0.04797 0.96469 1.00000
Pd12 Pd 0.77001 0.95203 0.53531 1.00000
Pd13 Pd 0.27001 0.45203 0.96469 1.00000
Pd14 Pd 0.77001 0.54797 0.53531 1.00000
Pd15 Pd 0.72999 0.95203 0.03531 1.00000
Pd16 Pd 0.22999 0.04797 0.46469 1.00000
