Pd8Pt5Au
Alexandria ALEXAlex-ID: agm006116576 · 空间群: I-4 (#82)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB5C8_86_spg82
Pd3Pt2 Pd2Pt3 PdAu
2023-08-11 05:27:45.633295
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006116576).
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 agm006116576
data_agm006116576
_cell_length_a 6.72156
_cell_length_b 6.72156
_cell_length_c 6.72156
_cell_angle_alpha 108.90431
_cell_angle_beta 108.90432
_cell_angle_gamma 110.61109
_cell_volume 233.70052
_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
Pd1 Pd 0.99165 0.77452 0.10473 1.00000
Pd2 Pd 0.22548 0.33021 0.21712 1.00000
Pd3 Pd 0.62402 0.80570 0.42449 1.00000
Pd4 Pd 0.19430 0.61879 0.81832 1.00000
Pd5 Pd 0.80047 0.37598 0.18168 1.00000
Pd6 Pd 0.11308 0.00835 0.78288 1.00000
Pd7 Pd 0.66979 0.88692 0.89527 1.00000
Pd8 Pd 0.38121 0.19953 0.57551 1.00000
Pt1 Pt 0.84642 0.26018 0.79471 1.00000
Pt2 Pt 0.73982 0.53453 0.58624 1.00000
Pt3 Pt 0.46547 0.05171 0.20529 1.00000
Pt4 Pt 0.50000 0.50000 0.00000 1.00000
Pt5 Pt 0.94829 0.15358 0.41376 1.00000
Au1 Au 0.25000 0.75000 0.50000 1.00000
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