Sn8Pt4Se
Alexandria ALEXAlex-ID: agm097379679 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C8_540_spg12
Sn2Pt Sn3Pt2 SnSe
2025-06-18 20:24:15
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097379679).
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 agm097379679
data_agm097379679
_cell_length_a 5.55040
_cell_length_b 8.15926
_cell_length_c 8.30631
_cell_angle_alpha 122.07102
_cell_angle_beta 87.25890
_cell_angle_gamma 91.89234
_cell_volume 318.38504
_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 0.24855 0.19109 0.33057 1.00000
Sn2 Sn 0.33359 0.15726 0.79582 1.00000
Sn3 Sn 0.29695 0.67196 0.32609 1.00000
Sn4 Sn 0.23907 0.67221 0.81295 1.00000
Sn5 Sn 0.85117 0.37541 0.21227 1.00000
Sn6 Sn 0.75141 0.33487 0.67072 1.00000
Sn7 Sn 0.75771 0.77453 0.20986 1.00000
Sn8 Sn 0.77585 0.84473 0.64900 1.00000
Pt1 Pt 0.02975 0.02527 0.96801 1.00000
Pt2 Pt 0.04184 0.01416 0.49530 1.00000
Pt3 Pt 0.04870 0.48282 0.97487 1.00000
Pt4 Pt 0.53501 0.50701 0.50217 1.00000
Se1 Se 0.59041 0.94868 0.05236 1.00000
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