RbBaCl3
Alexandria ALEXAlex-ID: agm002142913 · 空间群: R3c (#161)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_6_spg140
BaCl2 RbCl
2018-06-04 13:40:44
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002142913).
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 agm002142913
data_agm002142913
_cell_length_a 8.43588
_cell_length_b 8.43586
_cell_length_c 8.43590
_cell_angle_alpha 57.85142
_cell_angle_beta 57.85149
_cell_angle_gamma 57.85180
_cell_volume 403.56178
_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
Ba1 Ba 0.00652 0.00652 0.00652 1.00000
Ba2 Ba 0.50652 0.50652 0.50652 1.00000
Rb1 Rb 0.29228 0.29228 0.29228 1.00000
Rb2 Rb 0.79228 0.79228 0.79228 1.00000
Cl1 Cl 0.21787 0.87005 0.64179 1.00000
Cl2 Cl 0.87005 0.64179 0.21786 1.00000
Cl3 Cl 0.64179 0.21787 0.87004 1.00000
Cl4 Cl 0.14179 0.37004 0.71787 1.00000
Cl5 Cl 0.71786 0.14179 0.37005 1.00000
Cl6 Cl 0.37005 0.71787 0.14179 1.00000
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