Ba6AgPd2
Alexandria ALEXAlex-ID: agm003505180 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_992_spg12
Ba2Pd BaAg Ba3Pd
2022-03-10 11:44:53.547540
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003505180).
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 agm003505180
data_agm003505180
_cell_length_a 6.19141
_cell_length_b 8.27363
_cell_length_c 10.22506
_cell_angle_alpha 68.77155
_cell_angle_beta 72.37676
_cell_angle_gamma 68.02729
_cell_volume 444.21805
_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 0.69932 0.69161 0.90974 1.00000
Ba2 Ba 0.30068 0.30839 0.09026 1.00000
Ba3 Ba 0.98296 0.82891 0.20517 1.00000
Ba4 Ba 0.34823 0.72063 0.58291 1.00000
Ba5 Ba 0.01704 0.17109 0.79483 1.00000
Ba6 Ba 0.65177 0.27937 0.41709 1.00000
Ag1 Ag 0.00000 0.50000 0.50000 1.00000
Pd1 Pd 0.17840 0.73967 0.90354 1.00000
Pd2 Pd 0.82160 0.26033 0.09646 1.00000
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