PdSCl6
Alexandria ALEXAlex-ID: agm005802273 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC6_1001_spg1
PdCl4 Pd(SCl3)2 SCl4
2023-07-25 07:54:41.653110
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005802273).
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 agm005802273
data_agm005802273
_cell_length_a 10.73621
_cell_length_b 6.50060
_cell_length_c 9.37842
_cell_angle_alpha 101.54728
_cell_angle_beta 123.29931
_cell_angle_gamma 101.29469
_cell_volume 497.23552
_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
Pd1 Pd 0.83788 0.00687 0.48835 1.00000
Pd2 Pd 0.53657 0.49193 0.49503 1.00000
S1 S 0.00397 0.47550 0.03764 1.00000
S2 S 0.44178 0.11361 0.02548 1.00000
Cl1 Cl 0.27395 0.80248 0.87825 1.00000
Cl2 Cl 0.89970 0.27540 0.10870 1.00000
Cl3 Cl 0.68806 0.63071 0.39861 1.00000
Cl4 Cl 0.02870 0.32215 0.55897 1.00000
Cl5 Cl 0.97087 0.06780 0.79406 1.00000
Cl6 Cl 0.06475 0.78800 0.20496 1.00000
Cl7 Cl 0.56372 0.81817 0.67199 1.00000
Cl8 Cl 0.47815 0.11522 0.33896 1.00000
Cl9 Cl 0.70650 0.94542 0.17975 1.00000
Cl10 Cl 0.44116 0.20702 0.83031 1.00000
Cl11 Cl 0.77928 0.47923 0.75886 1.00000
Cl12 Cl 0.28495 0.46051 0.23009 1.00000
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