K3Pd2Pt7
Alexandria ALEXAlex-ID: agm101354555 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C7_3_spg166
Pd3Pt2 Pd KPt2
2025-05-16 15:43:23
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm101354555).
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 agm101354555
data_agm101354555
_cell_length_a 9.43666
_cell_length_b 9.43666
_cell_length_c 9.43666
_cell_angle_alpha 34.01155
_cell_angle_beta 34.01155
_cell_angle_gamma 34.01155
_cell_volume 234.37239
_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 0.00000 0.00000 0.00000 1.00000
K2 K 0.85764 0.85764 0.85764 1.00000
K3 K 0.14236 0.14236 0.14236 1.00000
Pd1 Pd 0.66791 0.66791 0.66791 1.00000
Pd2 Pd 0.33209 0.33209 0.33209 1.00000
Pt1 Pt 0.50000 0.50000 0.50000 1.00000
Pt2 Pt 0.41720 0.41720 0.91826 1.00000
Pt3 Pt 0.91826 0.41720 0.41720 1.00000
Pt4 Pt 0.41720 0.91826 0.41720 1.00000
Pt5 Pt 0.58280 0.58280 0.08174 1.00000
Pt6 Pt 0.58280 0.08174 0.58280 1.00000
Pt7 Pt 0.08174 0.58280 0.58280 1.00000
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