K5Ni2F12
Alexandria ALEXAlex-ID: agm005670078 · 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
A2B5C12_283_spg12
K3NiF6 K2NiF6
2023-06-23 08:55:45.612544
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005670078).
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 agm005670078
data_agm005670078
_cell_length_a 7.70469
_cell_length_b 7.53963
_cell_length_c 7.53983
_cell_angle_alpha 70.37486
_cell_angle_beta 64.89769
_cell_angle_gamma 64.90152
_cell_volume 352.62440
_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 0.00243 0.27834 0.27835 1.00000
K2 K 0.46351 0.32288 0.32286 1.00000
K3 K 0.50000 0.00000 0.00000 1.00000
K4 K 0.53649 0.67712 0.67714 1.00000
K5 K 0.99757 0.72166 0.72165 1.00000
Ni1 Ni 1.00000 0.82177 0.17823 1.00000
Ni2 Ni 0.00000 0.17823 0.82177 1.00000
F1 F 0.84081 0.11271 0.11271 1.00000
F2 F 0.17377 0.18060 0.55309 1.00000
F3 F 0.17376 0.55310 0.18059 1.00000
F4 F 0.82217 0.10908 0.76271 1.00000
F5 F 0.82216 0.76270 0.10908 1.00000
F6 F 0.64591 0.44458 0.44457 1.00000
F7 F 0.35409 0.55542 0.55543 1.00000
F8 F 0.17783 0.89092 0.23729 1.00000
F9 F 0.17784 0.23730 0.89092 1.00000
F10 F 0.82623 0.81940 0.44691 1.00000
F11 F 0.82624 0.44690 0.81941 1.00000
F12 F 0.15919 0.88729 0.88729 1.00000
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