Pa3(PdAu2)2
Alexandria ALEXAlex-ID: agm005671746 · Space group: Cccm (#66)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C4_520_spg66
Pa3Au PaPd3 PaAu2
2023-06-30 22:29:44.597931
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005671746).
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 agm005671746
data_agm005671746
_cell_length_a 6.18327
_cell_length_b 8.28267
_cell_length_c 8.28267
_cell_angle_alpha 60.04609
_cell_angle_beta 90.00619
_cell_angle_gamma 90.00619
_cell_volume 367.52901
_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 0.75001 0.17121 0.17185 1.00000
Pa2 Pa 0.74999 0.82815 0.82879 1.00000
Pa3 Pa 0.24999 0.82879 0.82815 1.00000
Pa4 Pa 0.25001 0.17185 0.17121 1.00000
Pa5 Pa 0.25000 0.50018 0.49983 1.00000
Pa6 Pa 0.75000 0.49983 0.50018 1.00000
Pd1 Pd 0.50111 0.16634 0.49762 1.00000
Pd2 Pd 0.99889 0.50238 0.83366 1.00000
Pd3 Pd 0.49889 0.83366 0.50238 1.00000
Pd4 Pd 0.00111 0.49762 0.16634 1.00000
Au1 Au 0.49997 0.83590 0.16945 1.00000
Au2 Au 0.00003 0.83055 0.16410 1.00000
Au3 Au 0.50003 0.16410 0.83055 1.00000
Au4 Au 0.99997 0.16945 0.83590 1.00000
Au5 Au 0.00103 0.16818 0.50097 1.00000
Au6 Au 0.49897 0.49903 0.83182 1.00000
Au7 Au 0.99897 0.83182 0.49903 1.00000
Au8 Au 0.50103 0.50097 0.16818 1.00000
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