Ba3Pd2Pb3
Alexandria ALEXAlex-ID: agm009341981 · 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_64_spg63
BaPdPb BaPb
2024-05-15 08:18:10.992626
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009341981).
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 agm009341981
data_agm009341981
_cell_length_a 6.90285
_cell_length_b 6.90285
_cell_length_c 18.39189
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 140.91955
_cell_volume 552.46777
_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
Ba1 Ba 0.14424 0.85576 0.40142 1.00000
Ba2 Ba 0.85576 0.14424 0.90142 1.00000
Ba3 Ba 0.14424 0.85576 0.09858 1.00000
Ba4 Ba 0.85576 0.14424 0.59858 1.00000
Ba5 Ba 0.42363 0.57637 0.25000 1.00000
Ba6 Ba 0.57637 0.42363 0.75000 1.00000
Pd1 Pd 0.15582 0.84418 0.87508 1.00000
Pd2 Pd 0.84418 0.15582 0.37508 1.00000
Pd3 Pd 0.15582 0.84418 0.62492 1.00000
Pd4 Pd 0.84418 0.15582 0.12492 1.00000
Pb1 Pb 0.41297 0.58703 0.44602 1.00000
Pb2 Pb 0.58703 0.41297 0.94602 1.00000
Pb3 Pb 0.41297 0.58703 0.05398 1.00000
Pb4 Pb 0.58703 0.41297 0.55398 1.00000
Pb5 Pb 0.71011 0.28989 0.25000 1.00000
Pb6 Pb 0.28989 0.71011 0.75000 1.00000
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