SnH6Pd
Alexandria ALEXAlex-ID: agm070917409 · 空间群: P4_332 (#212)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC6_1362_spg212
H2 SnPd
2024-08-06 21:51:39.963843
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm070917409).
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 agm070917409
data_agm070917409
_cell_length_a 7.37843
_cell_length_b 7.37843
_cell_length_c 7.37843
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 401.69003
_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 0.62500 0.62500 0.62500 1.00000
Sn2 Sn 0.87500 0.37500 0.12500 1.00000
Sn3 Sn 0.37500 0.12500 0.87500 1.00000
Sn4 Sn 0.12500 0.87500 0.37500 1.00000
H1 H 0.28067 0.57790 0.99671 1.00000
H2 H 0.21933 0.42210 0.49671 1.00000
H3 H 0.71933 0.07790 0.50329 1.00000
H4 H 0.78067 0.92210 0.00329 1.00000
H5 H 0.99671 0.28067 0.57790 1.00000
H6 H 0.49671 0.21933 0.42210 1.00000
H7 H 0.50329 0.71933 0.07790 1.00000
H8 H 0.00329 0.78067 0.92210 1.00000
H9 H 0.57790 0.99671 0.28067 1.00000
H10 H 0.42210 0.49671 0.21933 1.00000
H11 H 0.07790 0.50329 0.71933 1.00000
H12 H 0.92210 0.00329 0.78067 1.00000
H13 H 0.82790 0.03067 0.75329 1.00000
H14 H 0.67210 0.96933 0.25329 1.00000
H15 H 0.32790 0.46933 0.24671 1.00000
H16 H 0.17210 0.53067 0.74671 1.00000
H17 H 0.53067 0.74671 0.17210 1.00000
H18 H 0.46933 0.24671 0.32790 1.00000
H19 H 0.96933 0.25329 0.67210 1.00000
H20 H 0.03067 0.75329 0.82790 1.00000
H21 H 0.24671 0.32790 0.46933 1.00000
H22 H 0.74671 0.17210 0.53067 1.00000
H23 H 0.75329 0.82790 0.03067 1.00000
H24 H 0.25329 0.67210 0.96933 1.00000
Pd1 Pd 0.12500 0.12500 0.12500 1.00000
Pd2 Pd 0.37500 0.87500 0.62500 1.00000
Pd3 Pd 0.87500 0.62500 0.37500 1.00000
Pd4 Pd 0.62500 0.37500 0.87500 1.00000
