Rb2Si2H5
Alexandria ALEXAlex-ID: agm007129016 · 空间群: C2 (#5)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C5_1465_spg5
RbSi Rb2SiH6 Si
2024-01-29 09:56:47.000368
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007129016).
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 agm007129016
data_agm007129016
_cell_length_a 4.86155
_cell_length_b 4.86155
_cell_length_c 16.03501
_cell_angle_alpha 87.39759
_cell_angle_beta 87.39759
_cell_angle_gamma 88.20038
_cell_volume 378.03783
_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 0.20778 0.70088 0.73296 1.00000
Rb2 Rb 0.29912 0.79222 0.26704 1.00000
Rb3 Rb 0.28435 0.71565 0.50000 1.00000
Rb4 Rb 0.69394 0.30606 0.00000 1.00000
Si1 Si 0.80147 0.30279 0.22863 1.00000
Si2 Si 0.83296 0.21884 0.37510 1.00000
Si3 Si 0.78116 0.16704 0.62490 1.00000
Si4 Si 0.69721 0.19853 0.77137 1.00000
H1 H 0.51214 0.27292 0.19519 1.00000
H2 H 0.72708 0.48786 0.80481 1.00000
H3 H 0.46246 0.17253 0.61182 1.00000
H4 H 0.82747 0.53754 0.38818 1.00000
H5 H 0.78039 0.49074 0.61400 1.00000
H6 H 0.85827 0.01770 0.83231 1.00000
H7 H 0.98230 0.14173 0.16769 1.00000
H8 H 0.50926 0.21961 0.38600 1.00000
H9 H 0.83659 0.60180 0.19533 1.00000
H10 H 0.39820 0.16341 0.80467 1.00000
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