K3SmF6
Alexandria ALEXAlex-ID: agm005993244 · 空间群: Pnnm (#58)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C6_295_spg58
K2SmF5 KF
2023-10-11 12:32:15
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005993244).
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 agm005993244
data_agm005993244
_cell_length_a 4.01653
_cell_length_b 8.39762
_cell_length_c 10.23682
_cell_angle_alpha 89.99765
_cell_angle_beta 90.00029
_cell_angle_gamma 89.99996
_cell_volume 345.28063
_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 0.50000 0.77807 0.75308 1.00000
K2 K 0.50000 0.50000 0.00000 1.00000
K3 K 0.50000 0.22193 0.24692 1.00000
K4 K 1.00000 0.72206 0.25306 1.00000
K5 K 0.00000 0.00000 0.50000 1.00000
K6 K 0.00000 0.27794 0.74694 1.00000
Sm1 Sm 0.50000 0.50000 0.50000 1.00000
Sm2 Sm 0.00000 0.00000 0.00000 1.00000
F1 F 0.50000 0.11206 0.91434 1.00000
F2 F 0.50000 0.22207 0.53921 1.00000
F3 F 0.50000 0.52898 0.26996 1.00000
F4 F 0.50000 0.47102 0.73004 1.00000
F5 F 0.50000 0.77793 0.46079 1.00000
F6 F 0.50000 0.88794 0.08566 1.00000
F7 F 1.00000 0.38787 0.41441 1.00000
F8 F 0.00000 0.27789 0.03926 1.00000
F9 F 1.00000 0.97101 0.76989 1.00000
F10 F 0.00000 0.02899 0.23011 1.00000
F11 F 1.00000 0.72211 0.96074 1.00000
F12 F 0.00000 0.61213 0.58559 1.00000
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