K2HgF6
Alexandria ALEXAlex-ID: agm017193610 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_7_spg14
KHgF4 K2HgF5 KF3
2024-12-08 09:17:07
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017193610).
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 agm017193610
data_agm017193610
_cell_length_a 6.23035
_cell_length_b 6.86192
_cell_length_c 10.14128
_cell_angle_alpha 90.00000
_cell_angle_beta 122.31248
_cell_angle_gamma 90.00000
_cell_volume 366.42259
_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 0.78463 0.42296 0.74908 1.00000
K2 K 0.21537 0.92296 0.75092 1.00000
K3 K 0.78463 0.07704 0.24908 1.00000
K4 K 0.21537 0.57704 0.25092 1.00000
Hg1 Hg 0.50000 0.50000 0.00000 1.00000
Hg2 Hg 0.50000 0.00000 0.50000 1.00000
F1 F 0.39033 0.94569 0.26739 1.00000
F2 F 0.71776 0.73877 0.56691 1.00000
F3 F 0.17363 0.65906 0.95581 1.00000
F4 F 0.82637 0.15906 0.54419 1.00000
F5 F 0.28224 0.23877 0.93309 1.00000
F6 F 0.60967 0.44569 0.23261 1.00000
F7 F 0.60967 0.05431 0.73261 1.00000
F8 F 0.28224 0.26123 0.43309 1.00000
F9 F 0.82637 0.34094 0.04419 1.00000
F10 F 0.17363 0.84094 0.45581 1.00000
F11 F 0.71776 0.76123 0.06691 1.00000
F12 F 0.39033 0.55431 0.76739 1.00000
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