SmAl2Au
Alexandria ALEXAlex-ID: agm005681145 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_547_spg62
SmAl3Au SmAlAu
2023-07-11 18:59:27.431510
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005681145).
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 agm005681145
data_agm005681145
_cell_length_a 5.76402
_cell_length_b 6.86711
_cell_length_c 16.52704
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 654.17528
_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
Sm1 Sm 0.47361 0.25000 0.14622 1.00000
Sm2 Sm 0.97361 0.75000 0.35378 1.00000
Sm3 Sm 0.52639 0.75000 0.85378 1.00000
Sm4 Sm 0.02639 0.25000 0.64622 1.00000
Sm5 Sm 0.71956 0.25000 0.39082 1.00000
Sm6 Sm 0.21956 0.75000 0.10918 1.00000
Sm7 Sm 0.28044 0.75000 0.60918 1.00000
Sm8 Sm 0.78044 0.25000 0.89082 1.00000
Al1 Al 0.95379 0.05657 0.21699 1.00000
Al2 Al 0.45379 0.94343 0.28301 1.00000
Al3 Al 0.04621 0.55657 0.78301 1.00000
Al4 Al 0.54621 0.44343 0.71699 1.00000
Al5 Al 0.04621 0.94343 0.78301 1.00000
Al6 Al 0.54621 0.05657 0.71699 1.00000
Al7 Al 0.95379 0.44343 0.21699 1.00000
Al8 Al 0.45379 0.55657 0.28301 1.00000
Al9 Al 0.72174 0.55138 0.03015 1.00000
Al10 Al 0.22174 0.44862 0.46985 1.00000
Al11 Al 0.27826 0.05138 0.96985 1.00000
Al12 Al 0.77826 0.94862 0.53015 1.00000
Al13 Al 0.27826 0.44862 0.96985 1.00000
Al14 Al 0.77826 0.55138 0.53015 1.00000
Al15 Al 0.72174 0.94862 0.03015 1.00000
Al16 Al 0.22174 0.05138 0.46985 1.00000
Au1 Au 0.21194 0.25000 0.32966 1.00000
Au2 Au 0.71194 0.75000 0.17034 1.00000
Au3 Au 0.78806 0.75000 0.67034 1.00000
Au4 Au 0.28806 0.25000 0.82966 1.00000
Au5 Au 0.98924 0.25000 0.07282 1.00000
Au6 Au 0.48924 0.75000 0.42718 1.00000
Au7 Au 0.01076 0.75000 0.92718 1.00000
Au8 Au 0.51076 0.25000 0.57282 1.00000
