InSnS
Alexandria ALEXAlex-ID: agm005678660 · 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
ABC_1422_spg166
In4SnS4 Sn
2023-06-19 15:46:03.624826
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005678660).
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 agm005678660
data_agm005678660
_cell_length_a 3.83477
_cell_length_b 3.83390
_cell_length_c 13.67444
_cell_angle_alpha 105.66781
_cell_angle_beta 90.51114
_cell_angle_gamma 59.92418
_cell_volume 165.57189
_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
In1 In 0.50741 0.00546 0.26974 1.00000
In2 In 0.49256 0.99458 0.73029 1.00000
Sn1 Sn 0.28373 0.44005 0.08447 1.00000
Sn2 Sn 0.71632 0.55986 0.91546 1.00000
S1 S 0.21780 0.53911 0.63366 1.00000
S2 S 0.78217 0.46094 0.36638 1.00000
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