RbTl3(AgBr3)2
Alexandria ALEXAlex-ID: agm071494897 · 空间群: P4_332 (#212)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D6_635_spg212
Rb2AgBr3 Tl2AgBr3
2024-09-09 07:45:36.774132
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071494897).
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 agm071494897
data_agm071494897
_cell_length_a 13.02498
_cell_length_b 13.02498
_cell_length_c 13.02498
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2209.68857
_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 0.12500 0.12500 0.12500 1.00000
Rb2 Rb 0.37500 0.87500 0.62500 1.00000
Rb3 Rb 0.87500 0.62500 0.37500 1.00000
Rb4 Rb 0.62500 0.37500 0.87500 1.00000
Tl1 Tl 0.12500 0.62454 0.62546 1.00000
Tl2 Tl 0.37500 0.37546 0.12546 1.00000
Tl3 Tl 0.87500 0.12454 0.87454 1.00000
Tl4 Tl 0.62500 0.87546 0.37454 1.00000
Tl5 Tl 0.62546 0.12500 0.62454 1.00000
Tl6 Tl 0.12546 0.37500 0.37546 1.00000
Tl7 Tl 0.87454 0.87500 0.12454 1.00000
Tl8 Tl 0.37454 0.62500 0.87546 1.00000
Tl9 Tl 0.62454 0.62546 0.12500 1.00000
Tl10 Tl 0.37546 0.12546 0.37500 1.00000
Tl11 Tl 0.12454 0.87454 0.87500 1.00000
Tl12 Tl 0.87546 0.37454 0.62500 1.00000
Ag1 Ag 0.55721 0.55721 0.55721 1.00000
Ag2 Ag 0.94279 0.44279 0.05721 1.00000
Ag3 Ag 0.44279 0.05721 0.94279 1.00000
Ag4 Ag 0.05721 0.94279 0.44279 1.00000
Ag5 Ag 0.80721 0.30721 0.19279 1.00000
Ag6 Ag 0.69279 0.69279 0.69279 1.00000
Ag7 Ag 0.30721 0.19279 0.80721 1.00000
Ag8 Ag 0.19279 0.80721 0.30721 1.00000
Br1 Br 0.36156 0.37051 0.89115 1.00000
Br2 Br 0.13844 0.62949 0.39115 1.00000
Br3 Br 0.63844 0.87051 0.60885 1.00000
Br4 Br 0.86156 0.12949 0.10885 1.00000
Br5 Br 0.89115 0.36156 0.37051 1.00000
Br6 Br 0.39115 0.13844 0.62949 1.00000
Br7 Br 0.60885 0.63844 0.87051 1.00000
Br8 Br 0.10885 0.86156 0.12949 1.00000
Br9 Br 0.37051 0.89115 0.36156 1.00000
Br10 Br 0.62949 0.39115 0.13844 1.00000
Br11 Br 0.87051 0.60885 0.63844 1.00000
Br12 Br 0.12949 0.10885 0.86156 1.00000
Br13 Br 0.62051 0.11156 0.85885 1.00000
Br14 Br 0.87949 0.88844 0.35885 1.00000
Br15 Br 0.12051 0.38844 0.14115 1.00000
Br16 Br 0.37949 0.61156 0.64115 1.00000
Br17 Br 0.61156 0.64115 0.37949 1.00000
Br18 Br 0.38844 0.14115 0.12051 1.00000
Br19 Br 0.88844 0.35885 0.87949 1.00000
Br20 Br 0.11156 0.85885 0.62051 1.00000
Br21 Br 0.14115 0.12051 0.38844 1.00000
Br22 Br 0.64115 0.37949 0.61156 1.00000
Br23 Br 0.85885 0.62051 0.11156 1.00000
Br24 Br 0.35885 0.87949 0.88844 1.00000
