SnPd6Pt23
Alexandria ALEXAlex-ID: agm006089595 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB6C23_1_spg139
SnPd2Pt PdPt4 Pt
2023-08-07 10:01:30.002793
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006089595).
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 agm006089595
data_agm006089595
_cell_length_a 9.63762
_cell_length_b 7.87817
_cell_length_c 9.63763
_cell_angle_alpha 65.87549
_cell_angle_beta 48.24888
_cell_angle_gamma 65.87563
_cell_volume 488.11765
_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 0.50000 0.50000 0.50000 1.00000
Pd1 Pd 0.74841 0.74841 0.25159 1.00000
Pd2 Pd 0.25159 0.25159 0.74841 1.00000
Pd3 Pd 0.74842 0.25158 0.25158 1.00000
Pd4 Pd 0.25158 0.74842 0.74842 1.00000
Pd5 Pd 0.75042 0.24958 0.75042 1.00000
Pd6 Pd 0.24958 0.75042 0.24958 1.00000
Pt1 Pt 0.61941 0.12773 0.12512 1.00000
Pt2 Pt 0.38059 0.87227 0.87488 1.00000
Pt3 Pt 0.12512 0.12774 0.61941 1.00000
Pt4 Pt 0.12774 0.12512 0.12773 1.00000
Pt5 Pt 0.87488 0.87226 0.38059 1.00000
Pt6 Pt 0.87226 0.87488 0.87227 1.00000
Pt7 Pt 0.12773 0.61941 0.12774 1.00000
Pt8 Pt 0.87227 0.38059 0.87226 1.00000
Pt9 Pt 0.50000 0.50000 0.00000 1.00000
Pt10 Pt 0.00000 0.00000 0.50000 1.00000
Pt11 Pt 0.50000 0.00000 0.00000 1.00000
Pt12 Pt 0.00000 0.50000 0.50000 1.00000
Pt13 Pt 0.50000 0.00000 0.50000 1.00000
Pt14 Pt 0.00000 0.50000 0.00000 1.00000
Pt15 Pt 0.88672 0.36998 0.37331 1.00000
Pt16 Pt 0.11328 0.63002 0.62669 1.00000
Pt17 Pt 0.37331 0.36999 0.88672 1.00000
Pt18 Pt 0.36999 0.37331 0.36998 1.00000
Pt19 Pt 0.62669 0.63001 0.11328 1.00000
Pt20 Pt 0.63001 0.62669 0.63002 1.00000
Pt21 Pt 0.36998 0.88672 0.36999 1.00000
Pt22 Pt 0.63002 0.11328 0.63001 1.00000
Pt23 Pt 0.00000 0.00000 0.00000 1.00000
