Ac2Sn(BPt4)3
Alexandria ALEXAlex-ID: agm004495098 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D12_24_spg166
AcBPt4 AcPt5 Ac(BPt3)2 SnPt
2022-06-18 23:31:42.247500
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004495098).
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 agm004495098
data_agm004495098
_cell_length_a 7.75473
_cell_length_b 7.75473
_cell_length_c 7.75473
_cell_angle_alpha 61.62132
_cell_angle_beta 61.62132
_cell_angle_gamma 61.62132
_cell_volume 341.74105
_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
Ac1 Ac 0.60509 0.60509 0.60509 1.00000
Ac2 Ac 0.39491 0.39491 0.39491 1.00000
Sn1 Sn 0.00000 0.00000 0.00000 1.00000
B1 B 0.50000 0.00000 0.00000 1.00000
B2 B 0.00000 0.50000 0.00000 1.00000
B3 B 0.00000 0.00000 0.50000 1.00000
Pt1 Pt 0.32163 0.32163 0.91542 1.00000
Pt2 Pt 0.88086 0.88086 0.39398 1.00000
Pt3 Pt 0.39398 0.88086 0.88086 1.00000
Pt4 Pt 0.91542 0.32163 0.32163 1.00000
Pt5 Pt 0.88086 0.39398 0.88086 1.00000
Pt6 Pt 0.32163 0.91542 0.32163 1.00000
Pt7 Pt 0.67837 0.67837 0.08458 1.00000
Pt8 Pt 0.11914 0.11914 0.60602 1.00000
Pt9 Pt 0.60602 0.11914 0.11914 1.00000
Pt10 Pt 0.08458 0.67837 0.67837 1.00000
Pt11 Pt 0.11914 0.60602 0.11914 1.00000
Pt12 Pt 0.67837 0.08458 0.67837 1.00000
获取直接链接