RbSc(TlBr3)2
Alexandria ALEXAlex-ID: agm004936614 · 空间群: R3 (#146)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_266_spg146
Rb3Sc2Br9 Sc(TlBr2)3 TlBr
2022-08-02 09:48:49.245216
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004936614).
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 agm004936614
data_agm004936614
_cell_length_a 8.10671
_cell_length_b 8.10737
_cell_length_c 8.36321
_cell_angle_alpha 61.01167
_cell_angle_beta 61.01797
_cell_angle_gamma 59.98695
_cell_volume 394.48734
_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 0.81554 0.81553 0.55322 1.00000
Sc1 Sc 0.32469 0.32468 0.02592 1.00000
Tl1 Tl 0.52897 0.52888 0.41326 1.00000
Tl2 Tl 0.01837 0.01835 0.94512 1.00000
Br1 Br 0.54545 0.21608 0.23830 1.00000
Br2 Br 0.21576 0.00046 0.23854 1.00000
Br3 Br 0.00023 0.54570 0.23805 1.00000
Br4 Br 0.41870 0.65992 0.78755 1.00000
Br5 Br 0.66001 0.13344 0.78781 1.00000
Br6 Br 0.13388 0.41857 0.78744 1.00000
获取直接链接