Sn2HF5
Alexandria ALEXAlex-ID: agm006446705 · 空间群: P2_1/m (#11)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C5_654_spg63
SnHF3 SnF2
2025-03-11 08:12:07
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006446705).
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 agm006446705
data_agm006446705
_cell_length_a 4.64572
_cell_length_b 10.13051
_cell_length_c 6.65359
_cell_angle_alpha 90.00000
_cell_angle_beta 97.53385
_cell_angle_gamma 90.00000
_cell_volume 310.43815
_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
Sn1 Sn 0.76817 0.54163 0.26106 1.00000
Sn2 Sn 0.76817 0.95837 0.26106 1.00000
Sn3 Sn 0.23183 0.45837 0.73894 1.00000
Sn4 Sn 0.23183 0.04163 0.73894 1.00000
H1 H 0.98552 0.25000 0.00810 1.00000
H2 H 0.01448 0.75000 0.99190 1.00000
F1 F 0.98812 0.13692 0.00532 1.00000
F2 F 0.98812 0.36308 0.00532 1.00000
F3 F 0.21277 0.52820 0.40066 1.00000
F4 F 0.21277 0.97180 0.40066 1.00000
F5 F 0.78165 0.75000 0.35567 1.00000
F6 F 0.21835 0.25000 0.64433 1.00000
F7 F 0.78723 0.47180 0.59934 1.00000
F8 F 0.78723 0.02820 0.59934 1.00000
F9 F 0.01188 0.86308 0.99468 1.00000
F10 F 0.01188 0.63692 0.99468 1.00000
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