Pr3Sn3Pd2
Alexandria ALEXAlex-ID: agm003330697 · 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
A2B3C3_126_spg63
PrSn PrSnPd
2022-01-22 22:34:32.395452
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003330697).
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
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# CIF generated by HEAS from Alexandria entry agm003330697
data_agm003330697
_cell_length_a 4.67632
_cell_length_b 6.10698
_cell_length_c 15.69162
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 112.51137
_cell_volume 413.97834
_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 0.91453 0.82906 0.39048 1.00000
Pr2 Pr 0.08547 0.17094 0.89048 1.00000
Pr3 Pr 0.91453 0.82906 0.10952 1.00000
Pr4 Pr 0.08547 0.17094 0.60952 1.00000
Pr5 Pr 0.63959 0.27918 0.25000 1.00000
Pr6 Pr 0.36041 0.72082 0.75000 1.00000
Sn1 Sn 0.62326 0.24652 0.46254 1.00000
Sn2 Sn 0.37674 0.75348 0.96254 1.00000
Sn3 Sn 0.62326 0.24652 0.03746 1.00000
Sn4 Sn 0.37674 0.75348 0.53746 1.00000
Sn5 Sn 0.34547 0.69094 0.25000 1.00000
Sn6 Sn 0.65453 0.30906 0.75000 1.00000
Pd1 Pd 0.79522 0.59045 0.89667 1.00000
Pd2 Pd 0.20478 0.40955 0.39667 1.00000
Pd3 Pd 0.79522 0.59045 0.60333 1.00000
Pd4 Pd 0.20478 0.40955 0.10333 1.00000
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