Sc4GaCu
Alexandria ALEXAlex-ID: agm003744982 · 空间群: P4/mmm (#123)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4_169_spg123
Sc8Ga3Cu Sc2Cu
2022-04-18 23:17:02.340955
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003744982).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm003744982
data_agm003744982
_cell_length_a 4.55306
_cell_length_b 4.55384
_cell_length_c 6.59314
_cell_angle_alpha 89.97187
_cell_angle_beta 89.99333
_cell_angle_gamma 90.00329
_cell_volume 136.70127
_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 0.50120 0.99712 0.25798 1.00000
Sc2 Sc 0.50133 0.99756 0.73817 1.00000
Sc3 Sc 0.00138 0.49749 0.73820 1.00000
Sc4 Sc 0.00117 0.49720 0.25805 1.00000
Ga1 Ga 0.50123 0.49743 0.99810 1.00000
Cu1 Cu 0.00148 0.99692 0.49833 1.00000
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