CaPdCl5
Alexandria ALEXAlex-ID: agm003760892 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC5_420_spg15
CaPdCl6 PdCl2 CaCl2
2022-04-19 15:03:37.764573
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003760892).
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 agm003760892
data_agm003760892
_cell_length_a 6.57900
_cell_length_b 6.57900
_cell_length_c 10.36783
_cell_angle_alpha 67.69369
_cell_angle_beta 67.69369
_cell_angle_gamma 93.01082
_cell_volume 373.83557
_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 0.69049 0.30951 0.25000 1.00000
Ca2 Ca 0.30951 0.69049 0.75000 1.00000
Pd1 Pd 0.00000 0.00000 0.00000 1.00000
Pd2 Pd 0.00000 0.00000 0.50000 1.00000
Cl1 Cl 0.64624 0.75283 0.13347 1.00000
Cl2 Cl 0.31983 0.84201 0.45581 1.00000
Cl3 Cl 0.75283 0.64624 0.63347 1.00000
Cl4 Cl 0.98202 0.01798 0.25000 1.00000
Cl5 Cl 0.15799 0.68017 0.04419 1.00000
Cl6 Cl 0.84201 0.31983 0.95581 1.00000
Cl7 Cl 0.01798 0.98202 0.75000 1.00000
Cl8 Cl 0.24717 0.35376 0.36653 1.00000
Cl9 Cl 0.68017 0.15799 0.54419 1.00000
Cl10 Cl 0.35376 0.24717 0.86653 1.00000
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