Pd(SeS3)2
Alexandria ALEXAlex-ID: agm005669393 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_3281_spg2
PdS2 SeS7 Se
2023-07-09 17:53:43.246792
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005669393).
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 agm005669393
data_agm005669393
_cell_length_a 5.74592
_cell_length_b 6.94515
_cell_length_c 6.20868
_cell_angle_alpha 104.51872
_cell_angle_beta 95.25798
_cell_angle_gamma 95.87622
_cell_volume 236.81609
_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 0.00000 0.00000 0.00000 1.00000
Se1 Se 0.39842 0.92752 0.12405 1.00000
Se2 Se 0.60158 0.07248 0.87595 1.00000
S1 S 0.76821 0.45725 0.21131 1.00000
S2 S 0.23179 0.54275 0.78869 1.00000
S3 S 0.92266 0.68138 0.75639 1.00000
S4 S 0.08296 0.26313 0.56091 1.00000
S5 S 0.91704 0.73687 0.43909 1.00000
S6 S 0.07734 0.31862 0.24361 1.00000
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