CuRe
Alexandria ALEXAlex-ID: agm004445504 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB_2733_spg139
Re Cu
2022-05-30 05:12:56.744863
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004445504).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm004445504
data_agm004445504
_cell_length_a 3.60504
_cell_length_b 11.26257
_cell_length_c 11.25487
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 456.97046
_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
Cu1 Cu 0.00000 0.66821 0.83170 1.00000
Cu2 Cu 0.00000 0.33179 0.16830 1.00000
Cu3 Cu 0.00000 0.66821 0.16830 1.00000
Cu4 Cu 0.00000 0.33179 0.83170 1.00000
Cu5 Cu 0.00000 0.16821 0.33170 1.00000
Cu6 Cu 0.00000 0.83179 0.66830 1.00000
Cu7 Cu 0.00000 0.16821 0.66830 1.00000
Cu8 Cu 0.00000 0.83179 0.33170 1.00000
Cu9 Cu 0.50000 0.66821 0.33170 1.00000
Cu10 Cu 0.50000 0.33179 0.66830 1.00000
Cu11 Cu 0.50000 0.66821 0.66830 1.00000
Cu12 Cu 0.50000 0.33179 0.33170 1.00000
Cu13 Cu 0.50000 0.16821 0.83170 1.00000
Cu14 Cu 0.50000 0.83179 0.16830 1.00000
Cu15 Cu 0.50000 0.16821 0.16830 1.00000
Cu16 Cu 0.50000 0.83179 0.83170 1.00000
Re1 Re 0.00000 0.16518 0.00000 1.00000
Re2 Re 0.00000 0.83482 0.00000 1.00000
Re3 Re 0.00000 0.66518 0.50000 1.00000
Re4 Re 0.00000 0.33482 0.50000 1.00000
Re5 Re 0.50000 0.16518 0.50000 1.00000
Re6 Re 0.50000 0.83482 0.50000 1.00000
Re7 Re 0.50000 0.66518 0.00000 1.00000
Re8 Re 0.50000 0.33482 0.00000 1.00000
Re9 Re 0.00000 0.00000 0.83488 1.00000
Re10 Re 0.00000 0.00000 0.16512 1.00000
Re11 Re 0.00000 0.50000 0.33488 1.00000
Re12 Re 0.00000 0.50000 0.66512 1.00000
Re13 Re 0.50000 0.00000 0.33488 1.00000
Re14 Re 0.50000 0.00000 0.66512 1.00000
Re15 Re 0.50000 0.50000 0.83488 1.00000
Re16 Re 0.50000 0.50000 0.16512 1.00000
