K2FeSnF6
Alexandria ALEXAlex-ID: agm004956691 · 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
ABC2D6_3_spg59
KFeF3 KSnF3
2022-07-23 02:03:59.495416
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004956691).
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 agm004956691
data_agm004956691
_cell_length_a 6.20698
_cell_length_b 6.29512
_cell_length_c 8.70458
_cell_angle_alpha 90.00000
_cell_angle_beta 90.53297
_cell_angle_gamma 90.00000
_cell_volume 340.10565
_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 0.01060 0.96208 0.24948 1.00000
K2 K 0.51060 0.53792 0.74948 1.00000
K3 K 0.98940 0.03792 0.75052 1.00000
K4 K 0.48940 0.46208 0.25052 1.00000
Fe1 Fe 0.50000 0.00000 0.50000 1.00000
Fe2 Fe 0.00000 0.50000 0.00000 1.00000
Sn1 Sn 0.50000 0.00000 0.00000 1.00000
Sn2 Sn 0.00000 0.50000 0.50000 1.00000
F1 F 0.27566 0.69926 0.03780 1.00000
F2 F 0.77566 0.80074 0.53780 1.00000
F3 F 0.72434 0.30074 0.96220 1.00000
F4 F 0.22434 0.19926 0.46220 1.00000
F5 F 0.30259 0.72444 0.45611 1.00000
F6 F 0.80259 0.77556 0.95611 1.00000
F7 F 0.69741 0.27556 0.54389 1.00000
F8 F 0.19741 0.22444 0.04389 1.00000
F9 F 0.92167 0.52298 0.22893 1.00000
F10 F 0.42167 0.97702 0.72893 1.00000
F11 F 0.07833 0.47702 0.77107 1.00000
F12 F 0.57833 0.02298 0.27107 1.00000
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