K2PtS6
Alexandria ALEXAlex-ID: agm005246381 · 空间群: Fmmm (#69)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_1687_spg12
KS3 KPt2S3
2023-04-21 05:45:20.835402
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005246381).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005246381
data_agm005246381
_cell_length_a 6.51768
_cell_length_b 6.51697
_cell_length_c 7.64274
_cell_angle_alpha 111.56736
_cell_angle_beta 111.56078
_cell_angle_gamma 98.12432
_cell_volume 266.05250
_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
K1 K 0.75038 0.24942 0.49997 1.00000
K2 K 0.24962 0.75058 0.50003 1.00000
Pt1 Pt 0.00000 0.00000 0.00000 1.00000
S1 S 0.81283 0.81272 0.62632 1.00000
S2 S 0.18717 0.18728 0.37368 1.00000
S3 S 0.14957 0.35646 0.00038 1.00000
S4 S 0.85043 0.64354 0.99962 1.00000
S5 S 0.35648 0.14965 0.00049 1.00000
S6 S 0.64352 0.85035 0.99951 1.00000
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