BaBPd3
Alexandria ALEXAlex-ID: agm005877620 · 空间群: Imma (#74)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_6_spg140
BaB6 BaPd2 BaBPd4
2023-07-02 22:14:16.759359
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005877620).
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 agm005877620
data_agm005877620
_cell_length_a 5.97912
_cell_length_b 6.41550
_cell_length_c 6.41550
_cell_angle_alpha 62.76972
_cell_angle_beta 62.22567
_cell_angle_gamma 62.22566
_cell_volume 183.34433
_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 0.75000 0.31348 0.18652 1.00000
Ba2 Ba 0.25000 0.68652 0.81348 1.00000
B1 B 0.00000 0.50000 0.50000 1.00000
B2 B 0.50000 0.00000 0.00000 1.00000
Pd1 Pd 0.78043 0.21957 0.71957 1.00000
Pd2 Pd 0.28043 0.21957 0.71957 1.00000
Pd3 Pd 0.71957 0.78043 0.28043 1.00000
Pd4 Pd 0.21957 0.78043 0.28043 1.00000
Pd5 Pd 0.75000 0.81975 0.68025 1.00000
Pd6 Pd 0.25000 0.18025 0.31975 1.00000
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