ZrCu4Au7
Alexandria ALEXAlex-ID: agm013128015 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C7_169_spg2
Cu2Au5 ZrAu4 Cu
2024-05-28 22:18:28.513720
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm013128015).
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 agm013128015
data_agm013128015
_cell_length_a 4.98247
_cell_length_b 5.71271
_cell_length_c 7.52205
_cell_angle_alpha 110.79770
_cell_angle_beta 87.14076
_cell_angle_gamma 89.27705
_cell_volume 199.79772
_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
Zr1 Zr 0.00000 0.00000 0.00000 1.00000
Cu1 Cu 0.66703 0.84257 0.67075 1.00000
Cu2 Cu 0.33297 0.15743 0.32925 1.00000
Cu3 Cu 0.87033 0.42693 0.33843 1.00000
Cu4 Cu 0.12967 0.57307 0.66157 1.00000
Au1 Au 0.49561 0.75111 0.99971 1.00000
Au2 Au 0.50439 0.24889 0.00029 1.00000
Au3 Au 0.36601 0.64345 0.35889 1.00000
Au4 Au 0.63399 0.35655 0.64111 1.00000
Au5 Au 0.84128 0.92653 0.33970 1.00000
Au6 Au 0.00000 0.50000 0.00000 1.00000
Au7 Au 0.15872 0.07347 0.66030 1.00000
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