Pd3S8
Alexandria ALEXAlex-ID: agm010133906 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B8_25_spg14
PdS11 PdS2
2024-03-08 09:18:39.352297
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010133906).
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 agm010133906
data_agm010133906
_cell_length_a 5.77899
_cell_length_b 11.62785
_cell_length_c 6.16448
_cell_angle_alpha 89.99911
_cell_angle_beta 90.00030
_cell_angle_gamma 90.54133
_cell_volume 414.21737
_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 0.49335 0.25117 0.47911 1.00000
Pd2 Pd 0.50665 0.74882 0.52091 1.00000
Pd3 Pd 0.99999 1.00000 0.50000 1.00000
Pd4 Pd 0.00663 0.24883 0.97911 1.00000
Pd5 Pd 0.99337 0.75117 0.02089 1.00000
Pd6 Pd 0.49999 0.50000 1.00000 1.00000
S1 S 0.10071 0.80150 0.60287 1.00000
S2 S 0.10091 0.30102 0.58227 1.00000
S3 S 0.39999 0.05392 0.58872 1.00000
S4 S 0.40503 0.54847 0.60123 1.00000
S5 S 0.90502 0.04847 0.89878 1.00000
S6 S 0.60093 0.80103 0.91774 1.00000
S7 S 0.89999 0.55393 0.91127 1.00000
S8 S 0.60071 0.30149 0.89712 1.00000
S9 S 0.39907 0.19897 0.08226 1.00000
S10 S 0.09499 0.95153 0.10123 1.00000
S11 S 0.09999 0.44607 0.08872 1.00000
S12 S 0.39928 0.69851 0.10287 1.00000
S13 S 0.59999 0.94607 0.41127 1.00000
S14 S 0.89927 0.19850 0.39713 1.00000
S15 S 0.89909 0.69897 0.41773 1.00000
S16 S 0.59497 0.45153 0.39877 1.00000
