SnPPt
Alexandria ALEXAlex-ID: agm005653458 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC_58_spg4
Sn2Pt P2Pt
2023-06-18 06:41:33.527577
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005653458).
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 agm005653458
data_agm005653458
_cell_length_a 6.34228
_cell_length_b 6.38764
_cell_length_c 6.36954
_cell_angle_alpha 113.43980
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 236.74986
_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 0.62763 0.35832 0.15719 1.00000
Sn2 Sn 0.37237 0.64168 0.84281 1.00000
Sn3 Sn 0.87237 0.85832 0.15719 1.00000
Sn4 Sn 0.12763 0.14168 0.84281 1.00000
P1 P 0.63325 0.82623 0.65344 1.00000
P2 P 0.36675 0.17377 0.34656 1.00000
P3 P 0.13325 0.67377 0.34656 1.00000
P4 P 0.86675 0.32623 0.65344 1.00000
Pt1 Pt 0.01879 0.29607 0.29528 1.00000
Pt2 Pt 0.48121 0.79607 0.29528 1.00000
Pt3 Pt 0.98121 0.70393 0.70472 1.00000
Pt4 Pt 0.51879 0.20393 0.70472 1.00000
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