Al6Zn2Ga
Alexandria ALEXAlex-ID: agm005656109 · 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_1778_spg12
Al6Zn Al3Zn4 AlGa4
2023-07-06 10:55:07.346115
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005656109).
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 agm005656109
data_agm005656109
_cell_length_a 5.55537
_cell_length_b 8.22144
_cell_length_c 8.22144
_cell_angle_alpha 57.90130
_cell_angle_beta 89.05825
_cell_angle_gamma 89.05825
_cell_volume 318.04211
_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
Al1 Al 0.62945 0.58212 0.58231 1.00000
Al2 Al 0.87055 0.41769 0.41788 1.00000
Al3 Al 0.37055 0.41788 0.41769 1.00000
Al4 Al 0.12945 0.58231 0.58212 1.00000
Al5 Al 0.89069 0.93225 0.35032 1.00000
Al6 Al 0.60931 0.64968 0.06775 1.00000
Al7 Al 0.10931 0.06775 0.64968 1.00000
Al8 Al 0.39069 0.35032 0.93225 1.00000
Al9 Al 0.10930 0.65230 0.06794 1.00000
Al10 Al 0.39070 0.93206 0.34770 1.00000
Al11 Al 0.89070 0.34770 0.93206 1.00000
Al12 Al 0.60930 0.06794 0.65230 1.00000
Zn1 Zn 0.37013 0.74819 0.74706 1.00000
Zn2 Zn 0.12987 0.25294 0.25181 1.00000
Zn3 Zn 0.62987 0.25181 0.25294 1.00000
Zn4 Zn 0.87013 0.74706 0.74819 1.00000
Ga1 Ga 0.25000 0.00223 0.99777 1.00000
Ga2 Ga 0.75000 0.99777 0.00223 1.00000
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