RbBaBi2
Alexandria ALEXAlex-ID: agm005753676 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_9513_spg62
BaBi RbBi
2023-07-13 12:15:38.657906
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005753676).
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 agm005753676
data_agm005753676
_cell_length_a 5.08936
_cell_length_b 16.53395
_cell_length_c 18.31149
_cell_angle_alpha 89.99999
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1540.86268
_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 0.75000 0.58990 0.95228 1.00000
Rb2 Rb 0.25000 0.08990 0.54772 1.00000
Rb3 Rb 0.25000 0.41010 0.04772 1.00000
Rb4 Rb 0.75000 0.91010 0.45228 1.00000
Rb5 Rb 0.75000 0.35182 0.24554 1.00000
Rb6 Rb 0.25000 0.85182 0.25446 1.00000
Rb7 Rb 0.25000 0.64818 0.75446 1.00000
Rb8 Rb 0.75000 0.14818 0.74554 1.00000
Ba1 Ba 0.75000 0.39168 0.73855 1.00000
Ba2 Ba 0.25000 0.89168 0.76145 1.00000
Ba3 Ba 0.25000 0.60832 0.26145 1.00000
Ba4 Ba 0.75000 0.10832 0.23855 1.00000
Ba5 Ba 0.75000 0.19274 0.97708 1.00000
Ba6 Ba 0.25000 0.69274 0.52292 1.00000
Ba7 Ba 0.25000 0.80726 0.02292 1.00000
Ba8 Ba 0.75000 0.30726 0.47708 1.00000
Bi1 Bi 0.75000 0.97768 0.94544 1.00000
Bi2 Bi 0.25000 0.47768 0.55456 1.00000
Bi3 Bi 0.25000 0.02232 0.05456 1.00000
Bi4 Bi 0.75000 0.52232 0.44544 1.00000
Bi5 Bi 0.75000 0.80576 0.87960 1.00000
Bi6 Bi 0.25000 0.30576 0.62040 1.00000
Bi7 Bi 0.25000 0.19424 0.12040 1.00000
Bi8 Bi 0.75000 0.69424 0.37960 1.00000
Bi9 Bi 0.75000 0.77983 0.65083 1.00000
Bi10 Bi 0.25000 0.27983 0.84917 1.00000
Bi11 Bi 0.25000 0.22017 0.34917 1.00000
Bi12 Bi 0.75000 0.72017 0.15083 1.00000
Bi13 Bi 0.75000 0.96359 0.64408 1.00000
Bi14 Bi 0.25000 0.46359 0.85592 1.00000
Bi15 Bi 0.25000 0.03641 0.35592 1.00000
Bi16 Bi 0.75000 0.53641 0.14408 1.00000
