PtSF
Alexandria ALEXAlex-ID: agm005701751 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC_10201_spg146
PtS SF6 Pt
2023-06-19 09:06:00.920936
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005701751).
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 agm005701751
data_agm005701751
_cell_length_a 5.66811
_cell_length_b 6.12219
_cell_length_c 6.37011
_cell_angle_alpha 64.04502
_cell_angle_beta 63.26416
_cell_angle_gamma 62.45585
_cell_volume 167.52061
_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 0.89131 0.92989 0.22494 1.00000
Pt2 Pt 0.66590 0.66742 0.01621 1.00000
Pt3 Pt 0.33906 0.31983 0.01659 1.00000
S1 S 0.55128 0.29846 0.26672 1.00000
S2 S 0.27888 0.92205 0.25120 1.00000
S3 S 0.93249 0.53563 0.26731 1.00000
F1 F 0.05829 0.43927 0.80485 1.00000
F2 F 0.69450 0.06303 0.79386 1.00000
F3 F 0.43949 0.67562 0.80472 1.00000
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