Zr3(CuPd2)2
Alexandria ALEXAlex-ID: agm005665455 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C4_295_spg15
ZrCuPd Zr7Pd10 ZrPd3
2023-06-26 23:14:36.397403
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005665455).
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 agm005665455
data_agm005665455
_cell_length_a 4.89508
_cell_length_b 8.14339
_cell_length_c 8.14339
_cell_angle_alpha 73.22695
_cell_angle_beta 81.91387
_cell_angle_gamma 81.91386
_cell_volume 305.99640
_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
Zr1 Zr 0.08196 0.95495 0.70666 1.00000
Zr2 Zr 0.41804 0.29334 0.04505 1.00000
Zr3 Zr 0.91804 0.04505 0.29334 1.00000
Zr4 Zr 0.58196 0.70666 0.95495 1.00000
Zr5 Zr 0.25000 0.37392 0.62608 1.00000
Zr6 Zr 0.75000 0.62608 0.37392 1.00000
Cu1 Cu 0.19631 0.73194 0.47799 1.00000
Cu2 Cu 0.30369 0.52201 0.26806 1.00000
Cu3 Cu 0.80369 0.26806 0.52201 1.00000
Cu4 Cu 0.69631 0.47799 0.73194 1.00000
Pd1 Pd 0.53305 0.06907 0.81519 1.00000
Pd2 Pd 0.96695 0.18481 0.93093 1.00000
Pd3 Pd 0.46695 0.93093 0.18481 1.00000
Pd4 Pd 0.03305 0.81519 0.06907 1.00000
Pd5 Pd 0.63696 0.83540 0.59158 1.00000
Pd6 Pd 0.86304 0.40842 0.16460 1.00000
Pd7 Pd 0.36304 0.16460 0.40842 1.00000
Pd8 Pd 0.13696 0.59158 0.83540 1.00000
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