K2SnHI5
Alexandria ALEXAlex-ID: agm005155271 · 空间群: Cmc2_1 (#36)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_217_spg36
Sn(HI)2 KI SnI4
2023-01-07 21:56:45.749303
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005155271).
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 agm005155271
data_agm005155271
_cell_length_a 4.79103
_cell_length_b 10.79001
_cell_length_c 14.33447
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 102.82726
_cell_volume 722.53108
_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
K1 K 0.85814 0.71628 0.84297 1.00000
K2 K 0.12392 0.24783 0.68786 1.00000
K3 K 0.14186 0.28372 0.34297 1.00000
K4 K 0.87608 0.75217 0.18786 1.00000
Sn1 Sn 0.81912 0.63825 0.52088 1.00000
Sn2 Sn 0.18088 0.36175 0.02088 1.00000
H1 H 0.51804 0.03607 0.89444 1.00000
H2 H 0.48196 0.96393 0.39444 1.00000
I1 I 0.34314 0.68629 0.01771 1.00000
I2 I 0.68572 0.37144 0.86565 1.00000
I3 I 0.49254 0.98507 0.78539 1.00000
I4 I 0.30205 0.60410 0.67180 1.00000
I5 I 0.96203 0.92407 0.53727 1.00000
I6 I 0.65686 0.31371 0.51771 1.00000
I7 I 0.31428 0.62856 0.36565 1.00000
I8 I 0.50746 0.01493 0.28539 1.00000
I9 I 0.69795 0.39590 0.17180 1.00000
I10 I 0.03797 0.07593 0.03727 1.00000
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