Ti(PtS3)2
Alexandria ALEXAlex-ID: agm005689062 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_1739_spg12
TiS2 PtS2
2023-07-09 17:22:06.967139
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005689062).
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 agm005689062
data_agm005689062
_cell_length_a 3.53104
_cell_length_b 6.59059
_cell_length_c 10.26077
_cell_angle_alpha 119.10183
_cell_angle_beta 90.00000
_cell_angle_gamma 105.53845
_cell_volume 198.59245
_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
Ti1 Ti 0.00000 0.00000 0.50000 1.00000
Pt1 Pt 0.66334 0.32668 0.82836 1.00000
Pt2 Pt 0.33666 0.67332 0.17164 1.00000
S1 S 0.01401 0.02803 0.74666 1.00000
S2 S 0.68901 0.37803 0.07586 1.00000
S3 S 0.31099 0.62197 0.92414 1.00000
S4 S 0.65504 0.31009 0.58593 1.00000
S5 S 0.34496 0.68991 0.41407 1.00000
S6 S 0.98599 0.97197 0.25334 1.00000
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