Pd2S12Cl5
Alexandria ALEXAlex-ID: agm005687055 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B5C12_501_spg12
Pd(S3Cl)2 PdS2 SCl
2023-06-26 18:11:03.079771
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005687055).
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 agm005687055
data_agm005687055
_cell_length_a 6.86181
_cell_length_b 8.75662
_cell_length_c 27.45881
_cell_angle_alpha 146.63656
_cell_angle_beta 89.99965
_cell_angle_gamma 113.06694
_cell_volume 636.72950
_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 0.25073 1.00000 0.00000 1.00000
Pd2 Pd 0.74927 0.00000 1.00000 1.00000
S1 S 0.99538 0.99077 0.15314 1.00000
S2 S 0.93822 0.35444 0.92692 1.00000
S3 S 0.41622 0.35444 0.92692 1.00000
S4 S 0.96938 0.45970 0.52769 1.00000
S5 S 0.49032 0.45970 0.52769 1.00000
S6 S 0.44982 0.89965 0.56472 1.00000
S7 S 0.55018 0.10035 0.43528 1.00000
S8 S 0.03062 0.54030 0.47231 1.00000
S9 S 0.50968 0.54030 0.47231 1.00000
S10 S 0.06178 0.64556 0.07309 1.00000
S11 S 0.58378 0.64556 0.07308 1.00000
S12 S 0.00462 0.00923 0.84686 1.00000
Cl1 Cl 0.79317 0.58635 0.86269 1.00000
Cl2 Cl 0.70543 0.41085 0.13799 1.00000
Cl3 Cl 0.00000 0.00000 0.50000 1.00000
Cl4 Cl 0.29457 0.58915 0.86201 1.00000
Cl5 Cl 0.20683 0.41365 0.13731 1.00000
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