CrAu
Alexandria ALEXAlex-ID: agm005456671 · 空间群: Cm (#8)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB_47_spg8
Au Cr
2023-03-22 18:28:06.400841
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005456671).
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 agm005456671
data_agm005456671
_cell_length_a 5.02908
_cell_length_b 5.02908
_cell_length_c 5.91062
_cell_angle_alpha 72.40338
_cell_angle_beta 72.40338
_cell_angle_gamma 44.00969
_cell_volume 98.18570
_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
Cr1 Cr 0.31224 0.31224 0.39218 1.00000
Cr2 Cr 0.95983 0.95983 0.56554 1.00000
Cr3 Cr 0.31339 0.31339 0.87381 1.00000
Au1 Au 0.96503 0.96503 0.05690 1.00000
Au2 Au 0.63819 0.63819 0.23107 1.00000
Au3 Au 0.64466 0.64466 0.71384 1.00000
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