Rb2H5Au2
Alexandria ALEXAlex-ID: agm007131652 · 空间群: Imma (#74)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C5_237_spg46
RbH4Au RbH2Au
2024-01-27 20:58:23.738815
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007131652).
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 agm007131652
data_agm007131652
_cell_length_a 10.32569
_cell_length_b 10.32569
_cell_length_c 10.32569
_cell_angle_alpha 148.88884
_cell_angle_beta 149.55644
_cell_angle_gamma 44.08610
_cell_volume 287.40096
_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 0.12536 0.62369 0.50167 1.00000
Rb2 Rb 0.87464 0.37631 0.49833 1.00000
Rb3 Rb 0.62202 0.12369 0.49833 1.00000
Rb4 Rb 0.37798 0.87631 0.50167 1.00000
H1 H 0.75054 0.75054 0.50000 1.00000
H2 H 0.24946 0.74946 0.00000 1.00000
H3 H 0.75054 0.25054 0.00000 1.00000
H4 H 0.24946 0.24946 0.50000 1.00000
H5 H 0.15931 0.16276 0.99655 1.00000
H6 H 0.84069 0.83724 0.00345 1.00000
H7 H 0.66622 0.66276 0.00345 1.00000
H8 H 0.33378 0.33724 0.99655 1.00000
H9 H 0.50000 0.50000 0.50000 1.00000
H10 H 0.50000 0.00000 0.00000 1.00000
Au1 Au 0.00000 0.00000 0.00000 1.00000
Au2 Au 0.50000 0.50000 0.00000 1.00000
Au3 Au 0.26743 0.25000 0.01743 1.00000
Au4 Au 0.73257 0.75000 0.98257 1.00000
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