K2HgPbF6
Alexandria ALEXAlex-ID: agm062737232 · 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
ABC2D6_376_spg139
KHgF3 KPbF3
2025-02-25 18:16:42
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm062737232).
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
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# CIF generated by HEAS from Alexandria entry agm062737232
data_agm062737232
_cell_length_a 6.51894
_cell_length_b 6.44202
_cell_length_c 6.45407
_cell_angle_alpha 60.71827
_cell_angle_beta 60.38360
_cell_angle_gamma 60.27695
_cell_volume 193.63898
_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 0.22711 0.22707 0.27642 1.00000
K2 K 0.77330 0.72245 0.77300 1.00000
Hg1 Hg 0.00042 0.99781 0.00141 1.00000
Pb1 Pb 0.50011 0.49628 0.50291 1.00000
F1 F 0.63777 0.29406 0.19501 1.00000
F2 F 0.16482 0.80796 0.32499 1.00000
F3 F 0.36275 0.80339 0.70592 1.00000
F4 F 0.83155 0.67763 0.18981 1.00000
F5 F 0.81550 0.16584 0.69530 1.00000
F6 F 0.18769 0.30150 0.83626 1.00000
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