Rb2AsBr6
Alexandria ALEXAlex-ID: agm002136223 · 空间群: Fm-3m (#225)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_2_spg225
RbBr3 Rb3As2Br9
2018-06-01 15:37:26
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002136223).
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}
}
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# CIF generated by HEAS from Alexandria entry agm002136223
data_agm002136223
_cell_length_a 7.60109
_cell_length_b 7.60107
_cell_length_c 7.60252
_cell_angle_alpha 119.99813
_cell_angle_beta 119.97366
_cell_angle_gamma 89.99401
_cell_volume 310.74248
_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
As1 As 1.00000 0.99965 1.00000 1.00000
Br1 Br 0.24014 0.23990 0.48053 1.00000
Br2 Br 0.75986 0.75934 0.51947 1.00000
Br3 Br 0.24041 0.24004 0.99997 1.00000
Br4 Br 0.75971 0.75933 0.00021 1.00000
Br5 Br 0.75957 0.24010 0.00005 1.00000
Br6 Br 0.24031 0.75909 0.99978 1.00000
Rb1 Rb 0.74953 0.24924 0.49999 1.00000
Rb2 Rb 0.25047 0.74925 0.50000 1.00000
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