BaNa2(ZnAu)2
Alexandria ALEXAlex-ID: agm024449924 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D2_16_spg166
BaZnAu Ba(NaAu)2 Na2Zn3Au
2025-05-24 16:55:26
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm024449924).
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 agm024449924
data_agm024449924
_cell_length_a 4.61753
_cell_length_b 4.61753
_cell_length_c 10.36382
_cell_angle_alpha 77.28144
_cell_angle_beta 102.71856
_cell_angle_gamma 120.15482
_cell_volume 184.80157
_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
Ba1 Ba 0.00000 0.00000 0.00000 1.00000
Na1 Na 0.86859 0.13141 0.60192 1.00000
Na2 Na 0.13141 0.86859 0.39808 1.00000
Zn1 Zn 0.25424 0.74576 0.75957 1.00000
Zn2 Zn 0.74576 0.25424 0.24043 1.00000
Au1 Au 0.40959 0.59041 0.23068 1.00000
Au2 Au 0.59041 0.40959 0.76932 1.00000
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