Rb2H3
Alexandria ALEXAlex-ID: agm005529862 · 空间群: I4_1md (#109)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3_116_spg109
RbH7 RbH
2023-05-28 08:39:10.632196
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005529862).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005529862
data_agm005529862
_cell_length_a 5.86860
_cell_length_b 5.86859
_cell_length_c 9.06683
_cell_angle_alpha 108.88259
_cell_angle_beta 108.88260
_cell_angle_gamma 90.00000
_cell_volume 277.63999
_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 0.95671 0.95671 0.91343 1.00000
Rb2 Rb 0.70671 0.20671 0.41343 1.00000
Rb3 Rb 0.53616 0.53616 0.07231 1.00000
Rb4 Rb 0.28616 0.78616 0.57231 1.00000
H1 H 0.13571 0.20362 0.27142 1.00000
H2 H 0.81780 0.38571 0.77142 1.00000
H3 H 0.95362 0.38571 0.77142 1.00000
H4 H 0.13571 0.06780 0.27142 1.00000
H5 H 0.52286 0.02286 0.04572 1.00000
H6 H 0.77286 0.77286 0.54572 1.00000
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