K2PClF6
Alexandria ALEXAlex-ID: agm004957439 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_851_spg12
KPF6 KCl
2022-07-23 06:16:02.195134
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004957439).
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 agm004957439
data_agm004957439
_cell_length_a 7.70437
_cell_length_b 7.72007
_cell_length_c 7.69764
_cell_angle_alpha 42.47039
_cell_angle_beta 38.68740
_cell_angle_gamma 42.58089
_cell_volume 178.70603
_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 0.52842 0.58767 0.26310 1.00000
K2 K 0.10390 0.04467 0.83995 1.00000
P1 P 0.31615 0.31615 0.05154 1.00000
Cl1 Cl 0.81617 0.81618 0.55151 1.00000
F1 F 0.42238 0.32998 0.16122 1.00000
F2 F 0.19159 0.07711 0.38000 1.00000
F3 F 0.98874 0.55561 0.17335 1.00000
F4 F 0.44072 0.55519 0.72301 1.00000
F5 F 0.64360 0.07670 0.92971 1.00000
F6 F 0.20992 0.30234 0.94181 1.00000
获取直接链接