Ba3Pd2Rh3
Alexandria ALEXAlex-ID: agm009707668 · Space group: Cmcm (#63)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C3_193_spg63
BaPd Rh BaRh
2024-03-31 22:02:41
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009707668).
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
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# CIF generated by HEAS from Alexandria entry agm009707668
data_agm009707668
_cell_length_a 5.99895
_cell_length_b 5.99895
_cell_length_c 15.43996
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 133.41173
_cell_volume 403.63911
_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 0.09639 0.90361 0.38751 1.00000
Ba2 Ba 0.90361 0.09639 0.88751 1.00000
Ba3 Ba 0.09639 0.90361 0.11249 1.00000
Ba4 Ba 0.90361 0.09639 0.61249 1.00000
Ba5 Ba 0.39633 0.60367 0.25000 1.00000
Ba6 Ba 0.60367 0.39633 0.75000 1.00000
Pd1 Pd 0.20425 0.79575 0.91517 1.00000
Pd2 Pd 0.79575 0.20425 0.41517 1.00000
Pd3 Pd 0.20425 0.79575 0.58483 1.00000
Pd4 Pd 0.79575 0.20425 0.08483 1.00000
Rh1 Rh 0.39497 0.60503 0.46790 1.00000
Rh2 Rh 0.60503 0.39497 0.96790 1.00000
Rh3 Rh 0.39497 0.60503 0.03210 1.00000
Rh4 Rh 0.60503 0.39497 0.53210 1.00000
Rh5 Rh 0.72004 0.27996 0.25000 1.00000
Rh6 Rh 0.27996 0.72004 0.75000 1.00000
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