Rb2NbSCl5
Alexandria ALEXAlex-ID: agm005167948 · 空间群: I4mm (#107)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_207_spg107
Rb2NbSCl5
2023-01-19 13:53:17.247137
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005167948).
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 agm005167948
data_agm005167948
_cell_length_a 7.36808
_cell_length_b 7.36808
_cell_length_c 7.36808
_cell_angle_alpha 87.58355
_cell_angle_beta 121.40481
_cell_angle_gamma 121.40481
_cell_volume 276.57110
_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 0.50000 0.25050 0.75050 1.00000
Rb2 Rb 0.50000 0.75050 0.25050 1.00000
Nb1 Nb 0.00000 0.98046 0.98046 1.00000
S1 S 0.00000 0.77206 0.77206 1.00000
Cl1 Cl 0.47430 0.24175 0.24175 1.00000
Cl2 Cl 0.52570 0.76746 0.76746 1.00000
Cl3 Cl 1.00000 0.76745 0.24175 1.00000
Cl4 Cl 1.00000 0.24175 0.76745 1.00000
Cl5 Cl 1.00000 0.22811 0.22811 1.00000
获取直接链接