Ba4Sn15
Alexandria ALEXAlex-ID: agm073025697 · 空间群: I-43d (#220)
基础信息
组成
能量与稳定性
电子结构
其他信息
A4B15_2_spg220
BaSn5 BaSn2
2024-10-20 08:59:48
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm073025697).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm073025697
data_agm073025697
_cell_length_a 11.83729
_cell_length_b 11.83729
_cell_length_c 11.83729
_cell_angle_alpha 109.47122
_cell_angle_beta 109.47122
_cell_angle_gamma 109.47122
_cell_volume 1276.83631
_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
Ba1 Ba 0.50000 0.00000 0.54807 1.00000
Ba2 Ba 0.00000 0.54807 0.50000 1.00000
Ba3 Ba 0.50000 0.00000 0.04807 1.00000
Ba4 Ba 0.45193 0.45193 0.45193 1.00000
Ba5 Ba 0.95193 0.95193 0.95193 1.00000
Ba6 Ba 0.00000 0.04807 0.50000 1.00000
Ba7 Ba 0.04807 0.50000 0.00000 1.00000
Ba8 Ba 0.54807 0.50000 0.00000 1.00000
Sn1 Sn 0.73863 0.11116 0.92872 1.00000
Sn2 Sn 0.75000 0.87500 0.12500 1.00000
Sn3 Sn 0.12747 0.81757 0.38884 1.00000
Sn4 Sn 0.69010 0.37253 0.76137 1.00000
Sn5 Sn 0.57128 0.68243 0.80990 1.00000
Sn6 Sn 0.19010 0.26137 0.87253 1.00000
Sn7 Sn 0.76137 0.69010 0.37253 1.00000
Sn8 Sn 0.31757 0.62747 0.88884 1.00000
Sn9 Sn 0.07128 0.30990 0.18243 1.00000
Sn10 Sn 0.92872 0.73863 0.11116 1.00000
Sn11 Sn 0.38884 0.12747 0.81757 1.00000
Sn12 Sn 0.26137 0.87253 0.19010 1.00000
Sn13 Sn 0.12500 0.75000 0.87500 1.00000
Sn14 Sn 0.37253 0.76137 0.69010 1.00000
Sn15 Sn 0.37500 0.25000 0.62500 1.00000
Sn16 Sn 0.18243 0.07128 0.30990 1.00000
Sn17 Sn 0.88884 0.31757 0.62747 1.00000
Sn18 Sn 0.42872 0.61116 0.23863 1.00000
Sn19 Sn 0.62747 0.88884 0.31757 1.00000
Sn20 Sn 0.62500 0.37500 0.25000 1.00000
Sn21 Sn 0.11116 0.92872 0.73863 1.00000
Sn22 Sn 0.81757 0.38884 0.12747 1.00000
Sn23 Sn 0.87253 0.19010 0.26137 1.00000
Sn24 Sn 0.80990 0.57128 0.68243 1.00000
Sn25 Sn 0.61116 0.23863 0.42872 1.00000
Sn26 Sn 0.68243 0.80990 0.57128 1.00000
Sn27 Sn 0.23863 0.42872 0.61116 1.00000
Sn28 Sn 0.25000 0.62500 0.37500 1.00000
Sn29 Sn 0.30990 0.18243 0.07128 1.00000
Sn30 Sn 0.87500 0.12500 0.75000 1.00000
