K5NaF5
Alexandria ALEXAlex-ID: agm003672834 · 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
AB5C5_41_spg12
NaF K KF
2022-04-09 11:53:39.827600
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003672834).
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 agm003672834
data_agm003672834
_cell_length_a 5.39642
_cell_length_b 6.59364
_cell_length_c 7.65689
_cell_angle_alpha 106.70922
_cell_angle_beta 90.00000
_cell_angle_gamma 114.15548
_cell_volume 235.92770
_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 0.67532 0.35063 0.31906 1.00000
K2 K 0.66863 0.33727 0.84783 1.00000
K3 K 0.00000 0.00000 0.50000 1.00000
K4 K 0.33137 0.66273 0.15217 1.00000
K5 K 0.32468 0.64937 0.68094 1.00000
Na1 Na 0.00000 0.00000 0.00000 1.00000
F1 F 0.84859 0.69718 0.15430 1.00000
F2 F 0.84059 0.68118 0.68854 1.00000
F3 F 0.50000 0.00000 0.00000 1.00000
F4 F 0.15941 0.31882 0.31146 1.00000
F5 F 0.15141 0.30282 0.84570 1.00000
获取直接链接