Pr3P2Au
Alexandria ALEXAlex-ID: agm005805012 · 空间群: Cmcm (#63)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_924_spg65
PrP PrAu
2023-08-24 07:14:46.425546
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005805012).
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 agm005805012
data_agm005805012
_cell_length_a 4.93541
_cell_length_b 7.17845
_cell_length_c 10.12441
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 110.10649
_cell_volume 336.83331
_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 0.62545 0.25090 0.05228 1.00000
Pr2 Pr 0.09965 0.19930 0.75000 1.00000
Pr3 Pr 0.62545 0.25090 0.44772 1.00000
Pr4 Pr 0.90035 0.80070 0.25000 1.00000
Pr5 Pr 0.37455 0.74910 0.94772 1.00000
Pr6 Pr 0.37455 0.74910 0.55228 1.00000
P1 P 0.00000 0.00000 0.00000 1.00000
P2 P 0.00000 0.00000 0.50000 1.00000
P3 P 0.48449 0.96898 0.25000 1.00000
P4 P 0.51551 0.03102 0.75000 1.00000
Au1 Au 0.23572 0.47145 0.25000 1.00000
Au2 Au 0.76428 0.52855 0.75000 1.00000
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