Zr2ScPd9
Alexandria ALEXAlex-ID: agm046444580 · 空间群: R3m (#160)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C9_356_spg160
Zr2ScPd9
2025-02-12 22:44:56
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm046444580).
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 agm046444580
data_agm046444580
_cell_length_a 7.70713
_cell_length_b 7.70713
_cell_length_c 7.70713
_cell_angle_alpha 43.38317
_cell_angle_beta 43.38317
_cell_angle_gamma 43.38317
_cell_volume 195.92654
_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
Zr1 Zr 0.78018 0.78018 0.78018 1.00000
Zr2 Zr 0.99995 0.99995 0.99995 1.00000
Sc1 Sc 0.21971 0.21971 0.21971 1.00000
Pd1 Pd 0.50006 0.50006 0.99969 1.00000
Pd2 Pd 0.99969 0.50006 0.50006 1.00000
Pd3 Pd 0.50006 0.99969 0.50006 1.00000
Pd4 Pd 0.28021 0.77150 0.28021 1.00000
Pd5 Pd 0.28021 0.28021 0.77150 1.00000
Pd6 Pd 0.77150 0.28021 0.28021 1.00000
Pd7 Pd 0.71951 0.22833 0.71951 1.00000
Pd8 Pd 0.71951 0.71951 0.22833 1.00000
Pd9 Pd 0.22833 0.71951 0.71951 1.00000
获取直接链接