Zr2Al3Au
Alexandria ALEXAlex-ID: agm005684902 · 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
AB2C3_8_spg166
Zr2Al3Au
2023-08-07 03:36:41.895053
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005684902).
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 agm005684902
data_agm005684902
_cell_length_a 5.36864
_cell_length_b 5.36864
_cell_length_c 5.30581
_cell_angle_alpha 89.97816
_cell_angle_beta 120.42372
_cell_angle_gamma 119.99417
_cell_volume 107.46758
_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 0.75349 0.37665 0.13014 1.00000
Zr2 Zr 0.24651 0.62335 0.86986 1.00000
Al1 Al 0.50000 0.50000 0.50000 1.00000
Al2 Al 0.00000 0.00000 0.50000 1.00000
Al3 Al 0.50000 0.00000 0.50000 1.00000
Au1 Au 0.00000 0.00000 0.00000 1.00000
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