CuAg2PdCl6
Alexandria ALEXAlex-ID: agm004959331 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_636_spg1
CuCl2 AgCl PdCl2
2022-07-22 02:56:13.286193
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004959331).
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 agm004959331
data_agm004959331
_cell_length_a 6.86474
_cell_length_b 6.38010
_cell_length_c 7.43909
_cell_angle_alpha 61.44804
_cell_angle_beta 82.57693
_cell_angle_gamma 62.28915
_cell_volume 251.54590
_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
Cu1 Cu 0.82880 0.84079 0.50610 1.00000
Ag1 Ag 0.52152 0.55578 0.47711 1.00000
Ag2 Ag 0.07795 0.88229 0.98028 1.00000
Pd1 Pd 0.31932 0.33459 0.01188 1.00000
Cl1 Cl 0.50627 0.24668 0.30029 1.00000
Cl2 Cl 0.19823 0.01137 0.21553 1.00000
Cl3 Cl 0.85549 0.67365 0.29543 1.00000
Cl4 Cl 0.44214 0.65063 0.80515 1.00000
Cl5 Cl 0.78383 0.03915 0.69977 1.00000
Cl6 Cl 0.12805 0.42666 0.72367 1.00000
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