Na2Zn3Au5
Alexandria ALEXAlex-ID: agm003346540 · 空间群: Ibam (#72)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C5_104_spg72
Na(ZnAu)2 NaAu2 ZnAu
2022-02-02 10:20:16.943254
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003346540).
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 agm003346540
data_agm003346540
_cell_length_a 5.57759
_cell_length_b 9.04838
_cell_length_c 9.04838
_cell_angle_alpha 70.07068
_cell_angle_beta 72.04864
_cell_angle_gamma 72.04864
_cell_volume 397.73233
_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
Na1 Na 0.15331 0.57416 0.11922 1.00000
Na2 Na 0.65331 0.11922 0.57416 1.00000
Na3 Na 0.84669 0.42584 0.88078 1.00000
Na4 Na 0.34669 0.88078 0.42584 1.00000
Zn1 Zn 0.34759 0.57284 0.73199 1.00000
Zn2 Zn 0.84759 0.73199 0.57284 1.00000
Zn3 Zn 0.65241 0.42716 0.26801 1.00000
Zn4 Zn 0.15241 0.26801 0.42716 1.00000
Zn5 Zn 0.25000 0.00000 0.00000 1.00000
Zn6 Zn 0.75000 0.00000 0.00000 1.00000
Au1 Au 0.42886 0.26851 0.87377 1.00000
Au2 Au 0.92886 0.87377 0.26851 1.00000
Au3 Au 0.57114 0.73149 0.12623 1.00000
Au4 Au 0.07114 0.12623 0.73149 1.00000
Au5 Au 0.44758 0.80242 0.80242 1.00000
Au6 Au 0.55242 0.19758 0.19758 1.00000
Au7 Au 0.75000 0.50000 0.50000 1.00000
Au8 Au 0.25000 0.50000 0.50000 1.00000
Au9 Au 0.05242 0.19758 0.19758 1.00000
Au10 Au 0.94758 0.80242 0.80242 1.00000
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