H2Pd3Pt
Alexandria ALEXAlex-ID: agm005696474 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_1793_spg2
Pd3Pt2 Pd2Pt3 HPd
2023-07-09 22:35:14.412147
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005696474).
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 agm005696474
data_agm005696474
_cell_length_a 5.71311
_cell_length_b 6.51750
_cell_length_c 4.93379
_cell_angle_alpha 103.55849
_cell_angle_beta 55.41135
_cell_angle_gamma 114.48823
_cell_volume 137.63478
_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
H1 H 0.63289 0.49961 0.71337 1.00000
H2 H 0.99880 0.25675 0.23471 1.00000
H3 H 0.00120 0.74325 0.76529 1.00000
H4 H 0.36711 0.50039 0.28663 1.00000
Pd1 Pd 0.60404 0.23453 0.50544 1.00000
Pd2 Pd 0.88560 0.76194 0.48806 1.00000
Pd3 Pd 0.39596 0.76547 0.49456 1.00000
Pd4 Pd 0.11440 0.23806 0.51194 1.00000
Pd5 Pd 0.25385 0.51779 0.99735 1.00000
Pd6 Pd 0.74615 0.48221 0.00265 1.00000
Pt1 Pt 0.50000 0.00000 0.00000 1.00000
Pt2 Pt 0.00000 0.00000 0.00000 1.00000
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