Cs2SbClF6
Alexandria ALEXAlex-ID: agm004957431 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_635_spg166
CsSbF6 CsCl
2022-07-22 19:50:20.487905
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004957431).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm004957431
data_agm004957431
_cell_length_a 5.72048
_cell_length_b 5.72048
_cell_length_c 17.24749
_cell_angle_alpha 80.45425
_cell_angle_beta 80.45425
_cell_angle_gamma 60.00000
_cell_volume 479.74353
_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 0.88533 0.88533 0.34402 1.00000
Cs2 Cs 0.11467 0.11467 0.65598 1.00000
Cs3 Cs 0.71913 0.71913 0.84260 1.00000
Cs4 Cs 0.28087 0.28087 0.15740 1.00000
Sb1 Sb 0.00000 0.00000 0.00000 1.00000
Sb2 Sb 0.50000 0.50000 0.50000 1.00000
Cl1 Cl 0.58343 0.58343 0.24971 1.00000
Cl2 Cl 0.41657 0.41657 0.75029 1.00000
F1 F 0.83931 0.36283 0.43504 1.00000
F2 F 0.36283 0.83931 0.43504 1.00000
F3 F 0.36283 0.36283 0.43504 1.00000
F4 F 0.16069 0.63717 0.56496 1.00000
F5 F 0.63717 0.16069 0.56496 1.00000
F6 F 0.63717 0.63717 0.56496 1.00000
F7 F 0.70826 0.17910 0.93355 1.00000
F8 F 0.17910 0.70826 0.93355 1.00000
F9 F 0.17910 0.17910 0.93355 1.00000
F10 F 0.29174 0.82090 0.06645 1.00000
F11 F 0.82090 0.29174 0.06645 1.00000
F12 F 0.82090 0.82090 0.06645 1.00000
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