Y2PtS
Alexandria ALEXAlex-ID: agm005754288 · Space group: Cmcm (#63)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_2711_spg63
Y6PtS5 YPt
2023-07-13 15:26:17.033150
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005754288).
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 agm005754288
data_agm005754288
_cell_length_a 4.13003
_cell_length_b 3.84817
_cell_length_c 11.35681
_cell_angle_alpha 99.75417
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 177.88524
_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
Y1 Y 0.75000 0.68333 0.36666 1.00000
Y2 Y 0.25000 0.31667 0.63334 1.00000
Y3 Y 0.75000 0.93298 0.86596 1.00000
Y4 Y 0.25000 0.06702 0.13404 1.00000
Pt1 Pt 0.25000 0.45179 0.90358 1.00000
Pt2 Pt 0.75000 0.54821 0.09642 1.00000
S1 S 0.25000 0.19268 0.38535 1.00000
S2 S 0.75000 0.80732 0.61465 1.00000
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