KLiFeF5
Alexandria ALEXAlex-ID: agm028536892 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD5_183_spg15
KFeF4 Li3FeF6 K2FeF5
2024-12-08 15:00:10
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm028536892).
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}
}
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# CIF generated by HEAS from Alexandria entry agm028536892
data_agm028536892
_cell_length_a 5.96098
_cell_length_b 5.96098
_cell_length_c 7.65919
_cell_angle_alpha 75.58124
_cell_angle_beta 104.41876
_cell_angle_gamma 73.34762
_cell_volume 237.00006
_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 0.33331 0.33331 0.75000 1.00000
K2 K 0.66669 0.66669 0.25000 1.00000
Li1 Li 0.69130 0.69130 0.75000 1.00000
Li2 Li 0.30870 0.30870 0.25000 1.00000
Fe1 Fe 0.00000 0.00000 0.50000 1.00000
Fe2 Fe 0.00000 0.00000 0.00000 1.00000
F1 F 0.05673 0.05673 0.75000 1.00000
F2 F 0.94327 0.94327 0.25000 1.00000
F3 F 0.72302 0.89766 0.90457 1.00000
F4 F 0.27698 0.10234 0.09543 1.00000
F5 F 0.89766 0.72302 0.59543 1.00000
F6 F 0.10234 0.27698 0.40457 1.00000
F7 F 0.34842 0.77665 0.59384 1.00000
F8 F 0.65158 0.22335 0.40616 1.00000
F9 F 0.77665 0.34842 0.90616 1.00000
F10 F 0.22335 0.65158 0.09384 1.00000
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