KZnF3
Alexandria ALEXAlex-ID: agm003063085 · 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
ABC3_1575_spg12
KZnF3
2023-03-25 15:01:47.860111
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003063085).
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 agm003063085
data_agm003063085
_cell_length_a 17.30693
_cell_length_b 7.79373
_cell_length_c 7.79373
_cell_angle_alpha 156.90844
_cell_angle_beta 152.76284
_cell_angle_gamma 27.23716
_cell_volume 173.20560
_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
Zn1 Zn 0.67127 0.93281 0.06719 1.00000
Zn2 Zn 0.32873 0.06719 0.93281 1.00000
K1 K 0.86314 0.99306 0.00694 1.00000
K2 K 0.13686 0.00694 0.99306 1.00000
F1 F 0.77481 0.25113 0.74887 1.00000
F2 F 0.22519 0.74887 0.25113 1.00000
F3 F 0.13617 0.17742 0.82258 1.00000
F4 F 0.86383 0.82258 0.17742 1.00000
F5 F 0.49963 0.63816 0.36184 1.00000
F6 F 0.50037 0.36184 0.63816 1.00000
