Zn4CuAu4
Alexandria ALEXAlex-ID: agm006040366 · 空间群: I-42m (#121)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C4_216_spg121
Cu ZnAu
2023-08-10 21:25:23.721413
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006040366).
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 agm006040366
data_agm006040366
_cell_length_a 6.13627
_cell_length_b 6.13628
_cell_length_c 6.13627
_cell_angle_alpha 99.39021
_cell_angle_beta 114.77397
_cell_angle_gamma 114.69596
_cell_volume 173.84392
_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
Zn1 Zn 0.53796 0.92386 0.92391 1.00000
Zn2 Zn 0.00004 0.07614 0.61409 1.00000
Zn3 Zn 0.46204 0.38595 0.38591 1.00000
Zn4 Zn 0.99996 0.61405 0.07609 1.00000
Cu1 Cu 0.00000 0.00000 0.00000 1.00000
Au1 Au 0.50000 0.50000 0.00000 1.00000
Au2 Au 0.50000 0.00000 0.50000 1.00000
Au3 Au 0.00000 0.67081 0.67081 1.00000
Au4 Au 1.00000 0.32919 0.32919 1.00000
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