Ba3Al7Zn2
Alexandria ALEXAlex-ID: agm024250607 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C7_3_spg166
Ba7Al10 Ba(AlZn)2 BaAl3Zn
2025-05-15 09:58:43
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm024250607).
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 agm024250607
data_agm024250607
_cell_length_a 9.78754
_cell_length_b 9.78754
_cell_length_c 9.78754
_cell_angle_alpha 35.60172
_cell_angle_beta 35.60172
_cell_angle_gamma 35.60172
_cell_volume 284.00790
_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 0.14204 0.14204 0.14204 1.00000
Ba3 Ba 0.85796 0.85796 0.85796 1.00000
Al1 Al 0.50000 0.50000 0.50000 1.00000
Al2 Al 0.07200 0.58070 0.58070 1.00000
Al3 Al 0.58070 0.58070 0.07200 1.00000
Al4 Al 0.58070 0.07200 0.58070 1.00000
Al5 Al 0.92800 0.41930 0.41930 1.00000
Al6 Al 0.41930 0.92800 0.41930 1.00000
Al7 Al 0.41930 0.41930 0.92800 1.00000
Zn1 Zn 0.33530 0.33530 0.33530 1.00000
Zn2 Zn 0.66470 0.66470 0.66470 1.00000
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