DyY3Pb5
Alexandria ALEXAlex-ID: agm005966735 · 空间群: P6_3/mcm (#193)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C5_8_spg193
DyPb2 Y5Pb4 YPb2
2023-08-01 10:51:09.000601
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005966735).
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 agm005966735
data_agm005966735
_cell_length_a 6.53513
_cell_length_b 9.56940
_cell_length_c 9.56940
_cell_angle_alpha 120.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 518.26712
_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
Dy1 Dy 0.00000 0.00000 0.00000 1.00000
Dy2 Dy 0.50000 0.00000 0.00000 1.00000
Y1 Y 0.75000 0.38132 1.00000 1.00000
Y2 Y 0.75000 0.61868 0.61868 1.00000
Y3 Y 0.75000 0.00000 0.38132 1.00000
Y4 Y 0.25000 0.61868 0.00000 1.00000
Y5 Y 0.25000 0.38132 0.38132 1.00000
Y6 Y 0.25000 1.00000 0.61868 1.00000
Pb1 Pb 0.00000 0.33333 0.66667 1.00000
Pb2 Pb 0.50000 0.66667 0.33333 1.00000
Pb3 Pb 0.00000 0.66667 0.33333 1.00000
Pb4 Pb 0.50000 0.33333 0.66667 1.00000
Pb5 Pb 0.75000 0.71214 0.00000 1.00000
Pb6 Pb 0.75000 0.28786 0.28786 1.00000
Pb7 Pb 0.75000 1.00000 0.71214 1.00000
Pb8 Pb 0.25000 0.28786 1.00000 1.00000
Pb9 Pb 0.25000 0.71214 0.71214 1.00000
Pb10 Pb 0.25000 0.00000 0.28786 1.00000
获取直接链接