Ba2B4Au5
Alexandria ALEXAlex-ID: agm002199890 · 空间群: Fmmm (#69)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B4C5_20_spg69
BaAu5 BaB6 BaAu2
2018-07-14 09:26:27
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002199890).
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 agm002199890
data_agm002199890
_cell_length_a 6.13929
_cell_length_b 6.43414
_cell_length_c 6.61336
_cell_angle_alpha 76.98832
_cell_angle_beta 62.15962
_cell_angle_gamma 61.25406
_cell_volume 202.52923
_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
B1 B 0.78390 0.67099 0.75964 1.00000
B2 B 0.21608 0.32901 0.24035 1.00000
B3 B 0.54286 0.67034 0.24026 1.00000
B4 B 0.45712 0.32966 0.75974 1.00000
Au1 Au 0.49999 1.00000 0.00000 1.00000
Au2 Au 1.00000 0.50000 1.00000 1.00000
Au3 Au 0.49999 0.50000 1.00000 1.00000
Au4 Au 0.24744 0.50406 0.50073 1.00000
Au5 Au 0.75252 0.49594 0.49927 1.00000
Ba1 Ba 0.84181 0.00026 0.31148 1.00000
Ba2 Ba 0.15815 0.99974 0.68852 1.00000
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