In4Sn3Cl10
Alexandria ALEXAlex-ID: agm008300544 · 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
A3B4C10_3_spg139
InSnCl3 InCl
2024-05-11 05:33:38.625520
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm008300544).
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 agm008300544
data_agm008300544
_cell_length_a 5.81835
_cell_length_b 5.78721
_cell_length_c 19.02535
_cell_angle_alpha 103.19581
_cell_angle_beta 96.63742
_cell_angle_gamma 86.63813
_cell_volume 619.18192
_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
In1 In 0.71995 0.59688 0.14067 1.00000
In2 In 0.29400 0.34810 0.86237 1.00000
In3 In 0.27390 0.27242 0.55849 1.00000
In4 In 0.70224 0.74562 0.44593 1.00000
Sn1 Sn 0.12966 0.27737 0.29985 1.00000
Sn2 Sn 0.85200 0.72670 0.70381 1.00000
Sn3 Sn 0.00775 0.00014 0.00142 1.00000
Cl1 Cl 0.10972 0.67596 0.26037 1.00000
Cl2 Cl 0.92849 0.10944 0.15195 1.00000
Cl3 Cl 0.69813 0.31729 0.32844 1.00000
Cl4 Cl 0.89078 0.32055 0.73762 1.00000
Cl5 Cl 0.27979 0.70768 0.67223 1.00000
Cl6 Cl 0.04546 0.89741 0.85177 1.00000
Cl7 Cl 0.21405 0.55069 0.44299 1.00000
Cl8 Cl 0.76356 0.46389 0.55814 1.00000
Cl9 Cl 0.02171 0.47083 0.00596 1.00000
Cl10 Cl 0.56880 0.01903 0.97800 1.00000
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