Rb2Li3H5
Alexandria ALEXAlex-ID: agm006358963 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C5_179_spg12
LiH RbH
2024-01-29 01:25:15.518978
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006358963).
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 agm006358963
data_agm006358963
_cell_length_a 6.42460
_cell_length_b 6.42460
_cell_length_c 7.73642
_cell_angle_alpha 66.29328
_cell_angle_beta 66.29328
_cell_angle_gamma 31.47032
_cell_volume 151.46548
_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 0.80765 0.80765 0.72845 1.00000
Rb2 Rb 0.19235 0.19235 0.27155 1.00000
Li1 Li 0.54245 0.54245 0.70549 1.00000
Li2 Li 0.45755 0.45755 0.29451 1.00000
Li3 Li 0.00000 0.00000 0.00000 1.00000
H1 H 0.40983 0.40983 0.93313 1.00000
H2 H 0.59017 0.59017 0.06687 1.00000
H3 H 0.88746 0.88746 0.28860 1.00000
H4 H 0.50000 0.50000 0.50000 1.00000
H5 H 0.11254 0.11254 0.71140 1.00000
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