Ba3NaPd8
Alexandria ALEXAlex-ID: agm003586972 · Space group: R3m (#160)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C8_193_spg160
Ba3NaPd8
2022-04-03 13:59:46.027187
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003586972).
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 agm003586972
data_agm003586972
_cell_length_a 5.66495
_cell_length_b 5.66495
_cell_length_c 9.82723
_cell_angle_alpha 73.24813
_cell_angle_beta 73.24813
_cell_angle_gamma 60.00000
_cell_volume 257.55040
_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
Ba1 Ba 0.37669 0.37669 0.86993 1.00000
Ba2 Ba 0.99443 0.99443 0.01670 1.00000
Ba3 Ba 0.50445 0.50445 0.48666 1.00000
Na1 Na 0.87226 0.87226 0.38321 1.00000
Pd1 Pd 0.93823 0.43620 0.18937 1.00000
Pd2 Pd 0.43891 0.93851 0.68406 1.00000
Pd3 Pd 0.43620 0.43620 0.18937 1.00000
Pd4 Pd 0.93851 0.93851 0.68406 1.00000
Pd5 Pd 0.18794 0.18794 0.43617 1.00000
Pd6 Pd 0.68765 0.68765 0.93705 1.00000
Pd7 Pd 0.43620 0.93823 0.18937 1.00000
Pd8 Pd 0.93851 0.43891 0.68406 1.00000
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