Rb(H3S)2
Alexandria ALEXAlex-ID: agm003502004 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_1649_spg71
RbHS H3S H2
2023-03-28 17:57:25.332478
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003502004).
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 agm003502004
data_agm003502004
_cell_length_a 6.11934
_cell_length_b 5.86331
_cell_length_c 5.86331
_cell_angle_alpha 63.83971
_cell_angle_beta 57.73877
_cell_angle_gamma 57.73877
_cell_volume 146.81153
_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 1.00000 0.00000 0.00000 1.00000
H1 H 0.37995 0.96199 0.27370 1.00000
H2 H 0.62005 0.03801 0.72630 1.00000
H3 H 0.62005 0.72630 0.03801 1.00000
H4 H 0.50000 0.43648 0.56352 1.00000
H5 H 0.50000 0.56352 0.43648 1.00000
H6 H 0.37995 0.27370 0.96199 1.00000
S1 S 0.24407 0.25179 0.25179 1.00000
S2 S 0.75593 0.74821 0.74821 1.00000
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