Al2CuAu3
Alexandria ALEXAlex-ID: agm003418151 · 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
AB2C3_851_spg12
AlCu2Au Al2CuAu4 AlAu
2022-02-12 13:45:49.931957
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003418151).
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 agm003418151
data_agm003418151
_cell_length_a 4.86789
_cell_length_b 7.78210
_cell_length_c 7.35887
_cell_angle_alpha 129.30170
_cell_angle_beta 90.00000
_cell_angle_gamma 108.22575
_cell_volume 197.31420
_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 0.53393 0.06785 0.85390 1.00000
Al2 Al 0.46607 0.93215 0.14610 1.00000
Al3 Al 0.80820 0.61641 0.14712 1.00000
Al4 Al 0.19180 0.38359 0.85288 1.00000
Cu1 Cu 0.87906 0.75813 0.87701 1.00000
Cu2 Cu 0.12094 0.24187 0.12299 1.00000
Au1 Au 0.30581 0.61162 0.66969 1.00000
Au2 Au 0.96126 0.92253 0.64397 1.00000
Au3 Au 0.64231 0.28463 0.67156 1.00000
Au4 Au 0.35769 0.71537 0.32844 1.00000
Au5 Au 0.03874 0.07747 0.35603 1.00000
Au6 Au 0.69419 0.38838 0.33031 1.00000
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