H5Rh4Au
Alexandria ALEXAlex-ID: agm006517536 · 空间群: Pmmn (#59)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C5_89_spg59
H8Rh3 Au Rh
2024-02-28 03:06:29.595815
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006517536).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm006517536
data_agm006517536
_cell_length_a 4.71431
_cell_length_b 5.33880
_cell_length_c 7.72495
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 194.42754
_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 0.19663 0.70351 0.30304 1.00000
H2 H 0.19663 0.29649 0.30304 1.00000
H3 H 0.62843 0.50000 0.50000 1.00000
H4 H 0.19663 0.70351 0.69696 1.00000
H5 H 0.19663 0.29649 0.69696 1.00000
H6 H 0.80337 0.79649 0.80304 1.00000
H7 H 0.80337 0.20351 0.80304 1.00000
H8 H 0.37157 0.00000 0.00000 1.00000
H9 H 0.80337 0.20351 0.19696 1.00000
H10 H 0.80337 0.79649 0.19696 1.00000
Rh1 Rh 0.13747 0.00000 0.18775 1.00000
Rh2 Rh 0.36447 0.75093 0.50000 1.00000
Rh3 Rh 0.36447 0.24907 0.50000 1.00000
Rh4 Rh 0.13747 0.00000 0.81225 1.00000
Rh5 Rh 0.86253 0.50000 0.68775 1.00000
Rh6 Rh 0.63553 0.74907 0.00000 1.00000
Rh7 Rh 0.63553 0.25093 0.00000 1.00000
Rh8 Rh 0.86253 0.50000 0.31225 1.00000
Au1 Au 0.85144 0.00000 0.50000 1.00000
Au2 Au 0.14856 0.50000 0.00000 1.00000
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