K2In3SnI6
Alexandria ALEXAlex-ID: agm004635478 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D6_175_spg12
InI K6SnI8 Sn SnI2
2022-06-27 13:43:12.686837
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004635478).
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 agm004635478
data_agm004635478
_cell_length_a 8.43787
_cell_length_b 8.43787
_cell_length_c 9.32468
_cell_angle_alpha 100.79001
_cell_angle_beta 100.79001
_cell_angle_gamma 120.77891
_cell_volume 527.85738
_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 0.34353 0.65647 0.00000 1.00000
K2 K 0.65647 0.34353 0.00000 1.00000
In1 In 0.17108 0.82892 0.50000 1.00000
In2 In 0.82892 0.17108 0.50000 1.00000
In3 In 0.50000 0.50000 0.50000 1.00000
Sn1 Sn 0.00000 0.00000 0.00000 1.00000
I1 I 0.93457 0.61631 0.76445 1.00000
I2 I 0.75304 0.75304 0.28447 1.00000
I3 I 0.06543 0.38369 0.23555 1.00000
I4 I 0.61631 0.93457 0.76445 1.00000
I5 I 0.24696 0.24696 0.71553 1.00000
I6 I 0.38369 0.06543 0.23555 1.00000
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