KRbSn2F8
Alexandria ALEXAlex-ID: agm068281178 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_5_spg82
KRbSnF6 SnF2
2025-01-04 06:16:38
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm068281178).
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 agm068281178
data_agm068281178
_cell_length_a 5.91156
_cell_length_b 5.85444
_cell_length_c 7.73892
_cell_angle_alpha 112.55502
_cell_angle_beta 111.49297
_cell_angle_gamma 88.45457
_cell_volume 228.13004
_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 0.04975 0.02953 0.00739 1.00000
Rb1 Rb 0.82919 0.24836 0.49864 1.00000
Sn1 Sn 0.52254 0.52231 0.98660 1.00000
Sn2 Sn 0.33195 0.75447 0.50133 1.00000
F1 F 0.49791 0.56147 0.30888 1.00000
F2 F 0.59114 0.90577 0.09654 1.00000
F3 F 0.16701 0.94113 0.68704 1.00000
F4 F 0.46812 0.54139 0.66289 1.00000
F5 F 0.20940 0.96953 0.34896 1.00000
F6 F 0.04044 0.49329 0.32051 1.00000
F7 F 0.64278 0.98974 0.67783 1.00000
F8 F 0.14976 0.54299 0.90338 1.00000
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