Na2Zn2SiAu5
Alexandria ALEXAlex-ID: agm005133281 · 空间群: P4/mbm (#127)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D5_49_spg127
Na(ZnAu)2 ZnAu NaAu2 Si
2022-07-15 01:13:15.919864
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005133281).
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 agm005133281
data_agm005133281
_cell_length_a 3.39145
_cell_length_b 10.58689
_cell_length_c 10.58689
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 380.12143
_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 0.00000 0.67177 0.17177 1.00000
Na2 Na 0.00000 0.32823 0.82823 1.00000
Na3 Na 0.00000 0.17177 0.32823 1.00000
Na4 Na 0.00000 0.82823 0.67177 1.00000
Zn1 Zn 0.00000 0.13170 0.63170 1.00000
Zn2 Zn 0.00000 0.86830 0.36830 1.00000
Zn3 Zn 0.00000 0.63170 0.86830 1.00000
Zn4 Zn 0.00000 0.36830 0.13170 1.00000
Si1 Si 0.00000 0.00000 0.00000 1.00000
Si2 Si 0.00000 0.50000 0.50000 1.00000
Au1 Au 0.50000 0.18784 0.06389 1.00000
Au2 Au 0.50000 0.81216 0.93611 1.00000
Au3 Au 0.50000 0.06389 0.81216 1.00000
Au4 Au 0.50000 0.68784 0.43611 1.00000
Au5 Au 0.50000 0.93611 0.18784 1.00000
Au6 Au 0.50000 0.31216 0.56389 1.00000
Au7 Au 0.50000 0.56389 0.68784 1.00000
Au8 Au 0.50000 0.43611 0.31216 1.00000
Au9 Au 0.50000 0.50000 0.00000 1.00000
Au10 Au 0.50000 0.00000 0.50000 1.00000
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