Rb2Ca(HBr)2
Alexandria ALEXAlex-ID: agm004540977 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D2_132_spg139
CaH2 RbBr
2022-06-22 03:37:39.747770
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004540977).
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 agm004540977
data_agm004540977
_cell_length_a 4.76451
_cell_length_b 4.76451
_cell_length_c 9.42365
_cell_angle_alpha 104.64298
_cell_angle_beta 104.64298
_cell_angle_gamma 90.00000
_cell_volume 199.78401
_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 0.36843 0.36843 0.73685 1.00000
Rb2 Rb 0.63157 0.63157 0.26315 1.00000
Ca1 Ca 0.00000 0.00000 0.00000 1.00000
H1 H 0.00000 0.50000 0.00000 1.00000
H2 H 0.50000 0.00000 0.00000 1.00000
Br1 Br 0.16459 0.16459 0.32918 1.00000
Br2 Br 0.83541 0.83541 0.67082 1.00000
获取直接链接