Rb2H4PdAu
Alexandria ALEXAlex-ID: agm004769780 · 空间群: Fddd (#70)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D4_363_spg70
RbH2Au RbH2Pd
2022-07-14 08:53:24.085078
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004769780).
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 agm004769780
data_agm004769780
_cell_length_a 5.33136
_cell_length_b 6.60044
_cell_length_c 10.72846
_cell_angle_alpha 84.24083
_cell_angle_beta 75.61311
_cell_angle_gamma 66.18004
_cell_volume 334.53871
_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
Rb1 Rb 0.17222 1.00000 0.65555 1.00000
Rb2 Rb 0.82778 0.00000 0.34445 1.00000
Rb3 Rb 0.57778 0.50000 0.84445 1.00000
Rb4 Rb 0.92222 0.50000 0.15555 1.00000
H1 H 0.31024 0.83062 0.06875 1.00000
H2 H 0.20960 0.16938 0.93125 1.00000
H3 H 0.85915 0.83062 0.93125 1.00000
H4 H 0.62101 0.16938 0.06875 1.00000
H5 H 0.43976 0.66938 0.43125 1.00000
H6 H 0.54040 0.33062 0.56875 1.00000
H7 H 0.89085 0.66938 0.56875 1.00000
H8 H 0.12899 0.33062 0.43125 1.00000
Pd1 Pd 0.25000 0.50000 0.50000 1.00000
Pd2 Pd 0.50000 0.00000 0.00000 1.00000
Au1 Au 0.75000 0.50000 0.50000 1.00000
Au2 Au 0.00000 0.00000 0.00000 1.00000
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