Ca(Cu3Pd2)2
Alexandria ALEXAlex-ID: agm003661886 · Space group: I-42m (#121)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C6_181_spg121
Cu2Pd CaPd2 Cu
2022-04-08 10:40:29.465582
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003661886).
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 agm003661886
data_agm003661886
_cell_length_a 6.44318
_cell_length_b 6.44318
_cell_length_c 6.44318
_cell_angle_alpha 83.84631
_cell_angle_beta 123.61420
_cell_angle_gamma 123.61420
_cell_volume 177.68680
_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
Ca1 Ca 0.00000 0.00000 0.00000 1.00000
Cu1 Cu 0.00000 0.73569 0.42744 1.00000
Cu2 Cu 0.00000 0.42744 0.73569 1.00000
Cu3 Cu 0.69175 0.26432 0.26432 1.00000
Cu4 Cu 0.50000 0.00000 0.50000 1.00000
Cu5 Cu 0.30825 0.57256 0.57256 1.00000
Cu6 Cu 0.50000 0.50000 0.00000 1.00000
Pd1 Pd 1.00000 0.08715 0.54003 1.00000
Pd2 Pd 0.54712 0.45997 0.45997 1.00000
Pd3 Pd 1.00000 0.54003 0.08715 1.00000
Pd4 Pd 0.45288 0.91285 0.91285 1.00000
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