KNiHF6
Alexandria ALEXAlex-ID: agm007668941 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD6_126_spg5
K2NiH2F8 KF8 NiF3 HF
2024-03-06 02:29:23.049743
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007668941).
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 agm007668941
data_agm007668941
_cell_length_a 5.36252
_cell_length_b 5.02759
_cell_length_c 5.23573
_cell_angle_alpha 84.08951
_cell_angle_beta 88.08950
_cell_angle_gamma 66.58390
_cell_volume 128.83962
_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 0.90892 0.96872 0.03802 1.00000
Ni1 Ni 0.32480 0.37507 0.49735 1.00000
H1 H 0.81839 0.39029 0.49447 1.00000
F1 F 0.66353 0.38466 0.64632 1.00000
F2 F 0.52106 0.02408 0.40035 1.00000
F3 F 0.98273 0.38004 0.34015 1.00000
F4 F 0.39379 0.53287 0.19652 1.00000
F5 F 0.12282 0.72948 0.58775 1.00000
F6 F 0.26415 0.21483 0.79916 1.00000
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