K2CdFeF6
Alexandria ALEXAlex-ID: agm014563752 · 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_660_spg14
KCdF3 KFeF3
2025-01-18 00:12:58
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm014563752).
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 agm014563752
data_agm014563752
_cell_length_a 6.08729
_cell_length_b 6.11687
_cell_length_c 10.45320
_cell_angle_alpha 90.00000
_cell_angle_beta 125.44564
_cell_angle_gamma 90.00000
_cell_volume 317.08985
_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 0.74338 0.97177 0.74972 1.00000
K2 K 0.74338 0.52823 0.24972 1.00000
K3 K 0.25662 0.02823 0.25028 1.00000
K4 K 0.25662 0.47177 0.75028 1.00000
Cd1 Cd 0.00000 0.00000 0.50000 1.00000
Cd2 Cd 0.00000 0.50000 0.00000 1.00000
Fe1 Fe 0.50000 0.00000 0.00000 1.00000
Fe2 Fe 0.50000 0.50000 0.50000 1.00000
F1 F 0.25242 0.70999 0.52932 1.00000
F2 F 0.25242 0.79001 0.02932 1.00000
F3 F 0.74758 0.29001 0.47068 1.00000
F4 F 0.74758 0.20999 0.97068 1.00000
F5 F 0.67745 0.72327 0.96788 1.00000
F6 F 0.67745 0.77673 0.46788 1.00000
F7 F 0.32255 0.27673 0.03212 1.00000
F8 F 0.32255 0.22327 0.53212 1.00000
F9 F 0.79561 0.51129 0.73598 1.00000
F10 F 0.79561 0.98871 0.23598 1.00000
F11 F 0.20439 0.48871 0.26402 1.00000
F12 F 0.20439 0.01129 0.76402 1.00000
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