Pt(S3Cl)2
Alexandria ALEXAlex-ID: agm005690595 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_3338_spg2
PtS11 SCl PtS2
2023-07-13 00:24:01.356231
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005690595).
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 agm005690595
data_agm005690595
_cell_length_a 3.92654
_cell_length_b 7.53161
_cell_length_c 12.63886
_cell_angle_alpha 127.78727
_cell_angle_beta 76.63750
_cell_angle_gamma 71.65603
_cell_volume 231.30518
_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
Pt1 Pt 0.00000 0.00000 0.00000 1.00000
S1 S 0.97296 0.33774 0.78709 1.00000
S2 S 0.19699 0.18187 0.56255 1.00000
S3 S 0.02704 0.66226 0.21291 1.00000
S4 S 0.34358 0.24593 0.02857 1.00000
S5 S 0.80301 0.81813 0.43745 1.00000
S6 S 0.65642 0.75407 0.97143 1.00000
Cl1 Cl 0.37611 0.72921 0.72447 1.00000
Cl2 Cl 0.62389 0.27079 0.27553 1.00000
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