K(SnS2)2
Alexandria ALEXAlex-ID: agm003453092 · 空间群: Cm (#8)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_656_spg15
K(SnS2)4 K2Sn2S5 SnS
2022-02-19 23:37:53.455628
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003453092).
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 agm003453092
data_agm003453092
_cell_length_a 9.12448
_cell_length_b 7.66655
_cell_length_c 7.65606
_cell_angle_alpha 119.68119
_cell_angle_beta 113.51762
_cell_angle_gamma 91.90015
_cell_volume 408.35856
_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 0.19233 0.72085 0.46562 1.00000
K2 K 0.03810 0.02119 0.02214 1.00000
Sn1 Sn 0.62867 0.37189 0.74157 1.00000
Sn2 Sn 0.62912 0.88843 0.25790 1.00000
Sn3 Sn 0.62759 0.37223 0.25600 1.00000
Sn4 Sn 0.23337 0.40354 0.82462 1.00000
S1 S 0.78948 0.10901 0.20064 1.00000
S2 S 0.43365 0.62572 0.26279 1.00000
S3 S 0.79045 0.59071 0.68431 1.00000
S4 S 0.78558 0.10304 0.68713 1.00000
S5 S 0.43115 0.13862 0.28916 1.00000
S6 S 0.43293 0.16878 0.80505 1.00000
S7 S 0.43671 0.62875 0.80493 1.00000
S8 S 0.80087 0.60724 0.19814 1.00000
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