Ba(Pd2Pt)2
Alexandria ALEXAlex-ID: agm005941245 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_115_spg139
BaPd5 Ba2(PdPt)5 Pd
2023-10-14 10:55:24
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005941245).
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 agm005941245
data_agm005941245
_cell_length_a 5.39188
_cell_length_b 5.60255
_cell_length_c 5.60257
_cell_angle_alpha 76.76820
_cell_angle_beta 61.34236
_cell_angle_gamma 61.34250
_cell_volume 130.31922
_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
Ba1 Ba 0.00000 1.00000 0.00000 1.00000
Pd1 Pd 0.69978 0.60044 0.99983 1.00000
Pd2 Pd 0.30021 0.39956 0.00017 1.00000
Pd3 Pd 0.69979 0.99983 0.60043 1.00000
Pd4 Pd 0.30021 0.00017 0.39957 1.00000
Pt1 Pt 0.75014 0.49977 0.49977 1.00000
Pt2 Pt 0.24986 0.50023 0.50023 1.00000
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