Pr3InPb2
Alexandria ALEXAlex-ID: agm005752946 · 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
AB2C3_315_spg62
Pr3Pb4 Pr3In5 Pr4Pb3
2023-08-18 22:41:53.513266
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005752946).
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 agm005752946
data_agm005752946
_cell_length_a 4.80757
_cell_length_b 12.30590
_cell_length_c 13.03217
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 771.00309
_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 0.25000 0.37641 0.04143 1.00000
Pr2 Pr 0.75000 0.62359 0.95857 1.00000
Pr3 Pr 0.75000 0.87641 0.45857 1.00000
Pr4 Pr 0.25000 0.12359 0.54143 1.00000
Pr5 Pr 0.25000 0.68966 0.20735 1.00000
Pr6 Pr 0.75000 0.31034 0.79265 1.00000
Pr7 Pr 0.75000 0.18966 0.29265 1.00000
Pr8 Pr 0.25000 0.81034 0.70735 1.00000
Pr9 Pr 0.25000 0.42978 0.36580 1.00000
Pr10 Pr 0.75000 0.57022 0.63420 1.00000
Pr11 Pr 0.75000 0.92978 0.13420 1.00000
Pr12 Pr 0.25000 0.07022 0.86580 1.00000
In1 In 0.25000 0.13479 0.14120 1.00000
In2 In 0.75000 0.86521 0.85880 1.00000
In3 In 0.75000 0.63479 0.35880 1.00000
In4 In 0.25000 0.36521 0.64120 1.00000
Pb1 Pb 0.25000 0.68000 0.49418 1.00000
Pb2 Pb 0.75000 0.32000 0.50582 1.00000
Pb3 Pb 0.75000 0.18000 0.00582 1.00000
Pb4 Pb 0.25000 0.82000 0.99418 1.00000
Pb5 Pb 0.25000 0.97413 0.31774 1.00000
Pb6 Pb 0.75000 0.02587 0.68226 1.00000
Pb7 Pb 0.75000 0.47413 0.18226 1.00000
Pb8 Pb 0.25000 0.52587 0.81774 1.00000
