Bi8PPd4
Alexandria ALEXAlex-ID: agm097308885 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C8_1599_spg6
P2Pd Bi2Pd Bi
2025-06-18 04:42:42
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097308885).
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}
}
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# CIF generated by HEAS from Alexandria entry agm097308885
data_agm097308885
_cell_length_a 3.54088
_cell_length_b 10.38025
_cell_length_c 10.02550
_cell_angle_alpha 69.49135
_cell_angle_beta 99.33979
_cell_angle_gamma 99.73252
_cell_volume 338.04014
_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
Bi1 Bi 0.51196 0.34391 0.15910 1.00000
Bi2 Bi 0.82936 0.69698 0.34973 1.00000
Bi3 Bi 0.45200 0.69765 0.67412 1.00000
Bi4 Bi 0.60186 0.08223 0.57746 1.00000
Bi5 Bi 0.40542 0.01582 0.22243 1.00000
Bi6 Bi 0.19581 0.38791 0.45702 1.00000
Bi7 Bi 0.32974 0.29719 0.83603 1.00000
Bi8 Bi 0.60699 0.69520 0.01460 1.00000
P1 P 0.70060 0.00095 0.88857 1.00000
Pd1 Pd 0.10449 0.88901 0.80013 1.00000
Pd2 Pd 0.96953 0.48906 0.92523 1.00000
Pd3 Pd 0.82379 0.48427 0.62896 1.00000
Pd4 Pd 0.96844 0.91982 0.46662 1.00000
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