PtS2
Alexandria ALEXAlex-ID: agm002181925 · Space group: Fd-3m (#227)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2_113_spg109
PtS2
2018-06-18 04:03:43
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002181925).
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 agm002181925
data_agm002181925
_cell_length_a 7.14660
_cell_length_b 7.14655
_cell_length_c 7.14748
_cell_angle_alpha 59.99943
_cell_angle_beta 59.99405
_cell_angle_gamma 60.00962
_cell_volume 258.13352
_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
S1 S 0.71176 0.76280 0.26271 1.00000
S2 S 0.26280 0.21178 0.26275 1.00000
S3 S 0.26271 0.76269 0.26285 1.00000
S4 S 0.26267 0.76270 0.71181 1.00000
S5 S 0.73718 0.78819 0.73731 1.00000
S6 S 0.28822 0.23717 0.73734 1.00000
S7 S 0.73731 0.23726 0.28826 1.00000
S8 S 0.73727 0.23731 0.73722 1.00000
Pt1 Pt 0.49999 0.49998 0.50002 1.00000
Pt2 Pt 0.99998 0.99999 0.50004 1.00000
Pt3 Pt 0.49997 0.00001 0.00004 1.00000
Pt4 Pt 0.50000 0.99996 0.50006 1.00000
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