Rb2H6Ru
Alexandria ALEXAlex-ID: agm005652659 · 空间群: Cmcm (#63)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_2556_spg63
Rb2H9Ru H8Ru3 Rb3H7Ru
2023-07-07 09:12:46.558073
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005652659).
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 agm005652659
data_agm005652659
_cell_length_a 6.30806
_cell_length_b 6.30806
_cell_length_c 6.54395
_cell_angle_alpha 89.98713
_cell_angle_beta 89.98714
_cell_angle_gamma 120.71977
_cell_volume 223.85489
_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 0.33699 0.66201 0.99922 1.00000
Rb2 Rb 0.33799 0.66301 0.50078 1.00000
Rb3 Rb 0.66301 0.33799 0.00078 1.00000
Rb4 Rb 0.66201 0.33699 0.49922 1.00000
H1 H 0.72378 0.77767 0.24923 1.00000
H2 H 0.22233 0.27622 0.25077 1.00000
H3 H 0.27622 0.22233 0.75077 1.00000
H4 H 0.77767 0.72378 0.74923 1.00000
H5 H 0.98933 0.68653 0.25084 1.00000
H6 H 0.31347 0.01067 0.24916 1.00000
H7 H 0.01067 0.31347 0.74916 1.00000
H8 H 0.68653 0.98933 0.75084 1.00000
H9 H 0.07929 0.92430 0.54066 1.00000
H10 H 0.07570 0.92071 0.95934 1.00000
H11 H 0.92071 0.07570 0.45934 1.00000
H12 H 0.92430 0.07929 0.04066 1.00000
Ru1 Ru 0.02857 0.97143 0.25000 1.00000
Ru2 Ru 0.97143 0.02857 0.75000 1.00000
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