K2RbNbS4
Alexandria ALEXAlex-ID: agm004774485 · 空间群: C2 (#5)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D4_596_spg5
Rb3NbS4 K3NbS4
2023-02-08 10:06:36.668984
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004774485).
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 agm004774485
data_agm004774485
_cell_length_a 9.09960
_cell_length_b 9.07845
_cell_length_c 7.83347
_cell_angle_alpha 115.27738
_cell_angle_beta 115.73204
_cell_angle_gamma 87.50255
_cell_volume 519.08597
_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
K1 K 0.48383 0.98389 0.98359 1.00000
K2 K 0.49866 0.99885 0.49905 1.00000
K3 K 0.98513 0.05789 0.48269 1.00000
K4 K 0.55577 0.48786 0.06022 1.00000
Rb1 Rb 0.00290 0.50267 0.00286 1.00000
Rb2 Rb 0.03096 0.53124 0.53066 1.00000
Nb1 Nb 0.40855 0.39016 0.39803 1.00000
Nb2 Nb 0.89085 0.90819 0.90097 1.00000
S1 S 0.15825 0.85765 0.02853 1.00000
S2 S 0.67382 0.33101 0.48133 1.00000
S3 S 0.35873 0.65732 0.48702 1.00000
S4 S 0.83213 0.17309 0.02426 1.00000
S5 S 0.75930 0.77017 0.99703 1.00000
S6 S 0.78870 0.80245 0.53718 1.00000
S7 S 0.30205 0.28857 0.55395 1.00000
S8 S 0.27038 0.25898 0.03264 1.00000
获取直接链接