Al2Cu3Ag
Alexandria ALEXAlex-ID: agm034862852 · 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_1821_spg12
Al4Cu9 AlAg4 Al9Cu13
2025-04-13 13:22:00
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034862852).
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 agm034862852
data_agm034862852
_cell_length_a 8.83914
_cell_length_b 8.83914
_cell_length_c 10.90047
_cell_angle_alpha 82.91615
_cell_angle_beta 97.08385
_cell_angle_gamma 162.15200
_cell_volume 258.98545
_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 0.77590 0.22410 0.89996 1.00000
Al2 Al 0.22410 0.77590 0.10004 1.00000
Al3 Al 0.52660 0.47340 0.76559 1.00000
Al4 Al 0.47340 0.52660 0.23441 1.00000
Al5 Al 0.66634 0.33366 0.50917 1.00000
Al6 Al 0.33366 0.66634 0.49083 1.00000
Cu1 Cu 0.92567 0.07433 0.64108 1.00000
Cu2 Cu 0.07433 0.92567 0.35892 1.00000
Cu3 Cu 0.78707 0.21293 0.66941 1.00000
Cu4 Cu 0.21293 0.78707 0.33059 1.00000
Cu5 Cu 0.38586 0.61414 0.82683 1.00000
Cu6 Cu 0.61414 0.38586 0.17317 1.00000
Cu7 Cu 0.50000 0.50000 0.50000 1.00000
Cu8 Cu 0.63326 0.36674 0.94558 1.00000
Cu9 Cu 0.36674 0.63326 0.05442 1.00000
Ag1 Ag 0.83982 0.16018 0.26901 1.00000
Ag2 Ag 0.16018 0.83982 0.73099 1.00000
Ag3 Ag 0.00000 0.00000 0.00000 1.00000
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