Sn4I3F4
Alexandria ALEXAlex-ID: agm003377577 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B4C4_3_spg71
SnI2 Sn SnF2
2022-02-09 02:53:00.184919
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003377577).
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 agm003377577
data_agm003377577
_cell_length_a 3.79018
_cell_length_b 9.27609
_cell_length_c 9.52368
_cell_angle_alpha 119.14369
_cell_angle_beta 101.47773
_cell_angle_gamma 90.00000
_cell_volume 284.75311
_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 0.19004 0.69004 0.38008 1.00000
Sn2 Sn 0.80996 0.30996 0.61992 1.00000
Sn3 Sn 0.50000 0.78614 1.00000 1.00000
Sn4 Sn 0.50000 0.21386 0.00000 1.00000
I1 I 0.12629 0.12629 0.25258 1.00000
I2 I 0.87371 0.87371 0.74742 1.00000
I3 I 0.00000 0.50000 0.00000 1.00000
F1 F 0.35014 0.19842 0.70028 1.00000
F2 F 0.64986 0.49814 0.29972 1.00000
F3 F 0.64986 0.80158 0.29972 1.00000
F4 F 0.35014 0.50186 0.70028 1.00000
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