Pa3Al3Pd2
Alexandria ALEXAlex-ID: agm010033719 · 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_10_spg63
PaAl3Pd2 Pa7Al AlPd
2024-03-22 04:55:32.571677
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010033719).
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 agm010033719
data_agm010033719
_cell_length_a 5.47551
_cell_length_b 5.47551
_cell_length_c 14.20733
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 129.86232
_cell_volume 326.95549
_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
Pa1 Pa 0.07984 0.92016 0.88443 1.00000
Pa2 Pa 0.92016 0.07984 0.38443 1.00000
Pa3 Pa 0.07984 0.92016 0.61557 1.00000
Pa4 Pa 0.92016 0.07984 0.11557 1.00000
Pa5 Pa 0.29304 0.70696 0.75000 1.00000
Pa6 Pa 0.70696 0.29304 0.25000 1.00000
Al1 Al 0.38168 0.61832 0.95862 1.00000
Al2 Al 0.61832 0.38168 0.45862 1.00000
Al3 Al 0.38168 0.61832 0.54138 1.00000
Al4 Al 0.61832 0.38168 0.04138 1.00000
Al5 Al 0.59933 0.40067 0.75000 1.00000
Al6 Al 0.40067 0.59933 0.25000 1.00000
Pd1 Pd 0.21420 0.78580 0.39469 1.00000
Pd2 Pd 0.78580 0.21420 0.89469 1.00000
Pd3 Pd 0.21420 0.78580 0.10531 1.00000
Pd4 Pd 0.78580 0.21420 0.60531 1.00000
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