PaCdCl6
Alexandria ALEXAlex-ID: agm003765254 · Space group: R-3 (#148)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC6_8_spg148
PaCl5 CdCl2 Cd
2022-04-19 23:35:30.687962
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003765254).
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 agm003765254
data_agm003765254
_cell_length_a 6.71745
_cell_length_b 6.71778
_cell_length_c 7.25266
_cell_angle_alpha 62.41359
_cell_angle_beta 62.42634
_cell_angle_gamma 60.00816
_cell_volume 239.54859
_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
Pa1 Pa 0.00000 0.00000 0.00000 1.00000
Cd1 Cd 0.50000 0.50000 0.50000 1.00000
Cl1 Cl 0.09990 0.39873 0.74997 1.00000
Cl2 Cl 0.75146 0.09991 0.74995 1.00000
Cl3 Cl 0.60128 0.24851 0.25008 1.00000
Cl4 Cl 0.24854 0.90009 0.25005 1.00000
Cl5 Cl 0.90010 0.60127 0.25003 1.00000
Cl6 Cl 0.39872 0.75149 0.74992 1.00000
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