CsK2InF6
Alexandria ALEXAlex-ID: agm017453628 · 空间群: R3 (#146)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_2280_spg8
K3InF6 Cs2KInF6
2024-12-21 10:47:10
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017453628).
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 agm017453628
data_agm017453628
_cell_length_a 6.87920
_cell_length_b 6.87920
_cell_length_c 6.87920
_cell_angle_alpha 57.27177
_cell_angle_beta 57.27177
_cell_angle_gamma 57.27177
_cell_volume 215.73570
_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
Cs1 Cs 0.19502 0.19502 0.19502 1.00000
K1 K 0.46678 0.46678 0.46678 1.00000
K2 K 0.97983 0.97983 0.97983 1.00000
In1 In 0.67749 0.67749 0.67749 1.00000
F1 F 0.45716 0.00691 0.75892 1.00000
F2 F 0.75892 0.45716 0.00691 1.00000
F3 F 0.00691 0.75892 0.45716 1.00000
F4 F 0.61253 0.84249 0.34134 1.00000
F5 F 0.34134 0.61253 0.84249 1.00000
F6 F 0.84249 0.34134 0.61253 1.00000
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