Sc(AlCu2)6
Alexandria ALEXAlex-ID: agm003684841 · 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
AB6C12_23_spg166
Sc(AlCu)6 AlCu3 ScAlCu2
2022-04-11 13:20:52.589954
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003684841).
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 agm003684841
data_agm003684841
_cell_length_a 6.82089
_cell_length_b 6.82089
_cell_length_c 6.82089
_cell_angle_alpha 104.81057
_cell_angle_beta 104.81057
_cell_angle_gamma 104.81057
_cell_volume 278.56499
_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
Sc1 Sc 0.00000 0.00000 0.00000 1.00000
Al1 Al 0.70039 0.29107 0.29107 1.00000
Al2 Al 0.29107 0.29107 0.70039 1.00000
Al3 Al 0.29107 0.70039 0.29107 1.00000
Al4 Al 0.70893 0.70893 0.29961 1.00000
Al5 Al 0.29961 0.70893 0.70893 1.00000
Al6 Al 0.70893 0.29961 0.70893 1.00000
Cu1 Cu 0.88813 0.11187 0.50000 1.00000
Cu2 Cu 0.88349 0.63891 0.63891 1.00000
Cu3 Cu 0.63891 0.63891 0.88349 1.00000
Cu4 Cu 0.36109 0.11651 0.36109 1.00000
Cu5 Cu 0.36109 0.36109 0.11651 1.00000
Cu6 Cu 0.11651 0.36109 0.36109 1.00000
Cu7 Cu 0.11187 0.50000 0.88813 1.00000
Cu8 Cu 0.50000 0.88813 0.11187 1.00000
Cu9 Cu 0.11187 0.88813 0.50000 1.00000
Cu10 Cu 0.88813 0.50000 0.11187 1.00000
Cu11 Cu 0.50000 0.11187 0.88813 1.00000
Cu12 Cu 0.63891 0.88349 0.63891 1.00000
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