SnAsI5
Alexandria ALEXAlex-ID: agm005799072 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC5_752_spg2
AsI3 SnI2
2023-07-13 23:47:13.619016
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005799072).
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 agm005799072
data_agm005799072
_cell_length_a 4.51045
_cell_length_b 8.52852
_cell_length_c 19.98934
_cell_angle_alpha 116.40121
_cell_angle_beta 95.58699
_cell_angle_gamma 87.19389
_cell_volume 685.45446
_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 0.77749 0.18793 0.10576 1.00000
Sn2 Sn 0.22251 0.81207 0.89424 1.00000
As1 As 0.10320 0.26895 0.38603 1.00000
As2 As 0.89680 0.73105 0.61397 1.00000
I1 I 0.13679 0.93810 0.29683 1.00000
I2 I 0.71475 0.13557 0.94688 1.00000
I3 I 0.77755 0.26295 0.48907 1.00000
I4 I 0.26904 0.46552 0.14599 1.00000
I5 I 0.31415 0.62984 0.69176 1.00000
I6 I 0.68585 0.37016 0.30824 1.00000
I7 I 0.73096 0.53448 0.85401 1.00000
I8 I 0.22245 0.73705 0.51093 1.00000
I9 I 0.28525 0.86443 0.05312 1.00000
I10 I 0.86321 0.06190 0.70317 1.00000
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