SnHI3
Alexandria ALEXAlex-ID: agm005752329 · 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
ABC3_7995_spg2
SnI4 Sn(HI)2
2023-07-04 07:08:36.221585
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005752329).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005752329
data_agm005752329
_cell_length_a 8.04673
_cell_length_b 6.37613
_cell_length_c 9.28489
_cell_angle_alpha 92.25509
_cell_angle_beta 105.03134
_cell_angle_gamma 63.92086
_cell_volume 411.70439
_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 0.20524 0.44071 0.50776 1.00000
Sn2 Sn 0.83840 0.13728 0.64626 1.00000
H1 H 0.32399 0.69780 0.90957 1.00000
H2 H 0.72034 0.88106 0.24455 1.00000
I1 I 0.84433 0.63906 0.16846 1.00000
I2 I 0.49941 0.31613 0.81056 1.00000
I3 I 0.54440 0.26206 0.34357 1.00000
I4 I 0.20001 0.93995 0.98554 1.00000
I5 I 0.17525 0.95063 0.48490 1.00000
I6 I 0.86848 0.62752 0.66920 1.00000
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