Pd(S3Br)2
Alexandria ALEXAlex-ID: agm005671121 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_3213_spg2
S5Br2 PdS2 SBr
2023-07-09 19:09:37.941912
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005671121).
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 agm005671121
data_agm005671121
_cell_length_a 8.27639
_cell_length_b 12.26902
_cell_length_c 11.45208
_cell_angle_alpha 157.28455
_cell_angle_beta 53.25396
_cell_angle_gamma 138.71571
_cell_volume 274.96783
_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 0.50000 0.00000 0.50000 1.00000
S1 S 0.29935 0.48920 0.20825 1.00000
S2 S 0.90388 0.09242 0.96151 1.00000
S3 S 0.48097 0.27731 0.94796 1.00000
S4 S 0.70065 0.51080 0.79175 1.00000
S5 S 0.51903 0.72269 0.05204 1.00000
S6 S 0.09612 0.90758 0.03849 1.00000
Br1 Br 0.19077 0.17148 0.43463 1.00000
Br2 Br 0.80923 0.82852 0.56537 1.00000
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