K2PdS2
Alexandria ALEXAlex-ID: agm002181746 · Space group: Cmc2_1 (#36)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2_176_spg36
K2PdS2
2018-06-10 02:40:23
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002181746).
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 agm002181746
data_agm002181746
_cell_length_a 3.67050
_cell_length_b 6.11523
_cell_length_c 11.94684
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 107.45951
_cell_volume 255.80428
_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
K1 K 0.42301 0.84605 0.88129 1.00000
K2 K 0.57699 0.15395 0.38129 1.00000
K3 K 0.82994 0.65968 0.58777 1.00000
K4 K 0.17006 0.34032 0.08777 1.00000
S1 S 0.55309 0.10601 0.64438 1.00000
S2 S 0.44691 0.89399 0.14438 1.00000
S3 S 0.70353 0.40701 0.85662 1.00000
S4 S 0.29647 0.59299 0.35662 1.00000
Pd1 Pd 0.12904 0.25810 0.74993 1.00000
Pd2 Pd 0.87096 0.74190 0.24993 1.00000
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