PrPdAu2
Alexandria ALEXAlex-ID: agm005691868 · 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
Pr2Pd3Au4 PrAu2
2023-07-13 08:17:18.344115
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005691868).
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 agm005691868
data_agm005691868
_cell_length_a 5.50065
_cell_length_b 7.82096
_cell_length_c 15.96578
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 686.85331
_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
Pr1 Pr 0.46145 0.25000 0.14263 1.00000
Pr2 Pr 0.96145 0.75000 0.35737 1.00000
Pr3 Pr 0.53855 0.75000 0.85737 1.00000
Pr4 Pr 0.03855 0.25000 0.64263 1.00000
Pr5 Pr 0.72606 0.25000 0.39550 1.00000
Pr6 Pr 0.22606 0.75000 0.10450 1.00000
Pr7 Pr 0.27394 0.75000 0.60450 1.00000
Pr8 Pr 0.77394 0.25000 0.89550 1.00000
Pd1 Pd 0.22094 0.25000 0.32098 1.00000
Pd2 Pd 0.72094 0.75000 0.17902 1.00000
Pd3 Pd 0.77906 0.75000 0.67902 1.00000
Pd4 Pd 0.27906 0.25000 0.82098 1.00000
Pd5 Pd 0.96711 0.25000 0.07089 1.00000
Pd6 Pd 0.46711 0.75000 0.42911 1.00000
Pd7 Pd 0.03289 0.75000 0.92911 1.00000
Pd8 Pd 0.53289 0.25000 0.57089 1.00000
Au1 Au 0.94032 0.05407 0.21727 1.00000
Au2 Au 0.44032 0.94593 0.28273 1.00000
Au3 Au 0.05968 0.55407 0.78273 1.00000
Au4 Au 0.55968 0.44593 0.71727 1.00000
Au5 Au 0.05968 0.94593 0.78273 1.00000
Au6 Au 0.55968 0.05407 0.71727 1.00000
Au7 Au 0.94032 0.44593 0.21727 1.00000
Au8 Au 0.44032 0.55407 0.28273 1.00000
Au9 Au 0.72636 0.55618 0.03178 1.00000
Au10 Au 0.22636 0.44382 0.46822 1.00000
Au11 Au 0.27364 0.05618 0.96822 1.00000
Au12 Au 0.77364 0.94382 0.53178 1.00000
Au13 Au 0.27364 0.44382 0.96822 1.00000
Au14 Au 0.77364 0.55618 0.53178 1.00000
Au15 Au 0.72636 0.94382 0.03178 1.00000
Au16 Au 0.22636 0.05618 0.46822 1.00000
