Ba3Al4
Alexandria ALEXAlex-ID: agm005485976 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B4_122_spg139
Ba7Al10 Ba4Al5
2023-03-19 09:37:43.503163
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005485976).
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 agm005485976
data_agm005485976
_cell_length_a 16.44700
_cell_length_b 16.44700
_cell_length_c 16.44700
_cell_angle_alpha 166.99492
_cell_angle_beta 166.99492
_cell_angle_gamma 18.43188
_cell_volume 225.28525
_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 0.00000 0.00000 0.00000 1.00000
Ba2 Ba 0.68884 0.68884 0.00000 1.00000
Ba3 Ba 0.31116 0.31116 0.00000 1.00000
Al1 Al 0.88552 0.88552 0.00000 1.00000
Al2 Al 0.11448 0.11448 0.00000 1.00000
Al3 Al 0.57808 0.57808 0.00000 1.00000
Al4 Al 0.42192 0.42192 0.00000 1.00000
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