Cu3PdI9
Alexandria ALEXAlex-ID: agm006006352 · Space group: C222_1 (#20)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C9_268_spg20
PdI2 I Cu3I4
2023-08-09 12:52:09.732993
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006006352).
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 agm006006352
data_agm006006352
_cell_length_a 9.24845
_cell_length_b 9.24845
_cell_length_c 12.45027
_cell_angle_alpha 90.00000
_cell_angle_beta 89.99999
_cell_angle_gamma 90.38934
_cell_volume 1064.89512
_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 0.18182 0.82059 0.06251 1.00000
Cu2 Cu 0.81818 0.17941 0.56251 1.00000
Cu3 Cu 0.82059 0.18182 0.93749 1.00000
Cu4 Cu 0.17941 0.81818 0.43749 1.00000
Cu5 Cu 0.25397 0.25397 0.00000 1.00000
Cu6 Cu 0.74603 0.74603 0.50000 1.00000
Pd1 Pd 0.70626 0.70626 1.00000 1.00000
Pd2 Pd 0.29374 0.29374 0.50000 1.00000
I1 I 0.30786 0.99738 0.92318 1.00000
I2 I 0.69214 0.00262 0.42318 1.00000
I3 I 0.99738 0.30786 0.07682 1.00000
I4 I 0.00262 0.69214 0.57682 1.00000
I5 I 0.30498 0.30319 0.80669 1.00000
I6 I 0.69502 0.69681 0.30669 1.00000
I7 I 0.30319 0.30498 0.19331 1.00000
I8 I 0.69681 0.69502 0.69331 1.00000
I9 I 0.31941 0.58424 0.49889 1.00000
I10 I 0.68059 0.41576 0.99889 1.00000
I11 I 0.58424 0.31941 0.50111 1.00000
I12 I 0.41576 0.68059 0.00111 1.00000
I13 I 0.29109 0.01815 0.55653 1.00000
I14 I 0.70891 0.98185 0.05653 1.00000
I15 I 0.01815 0.29109 0.44347 1.00000
I16 I 0.98185 0.70891 0.94347 1.00000
I17 I 0.10502 0.89498 0.25000 1.00000
I18 I 0.89498 0.10502 0.75000 1.00000
