HfAlZn6
Alexandria ALEXAlex-ID: agm005809627 · 空间群: Cmmm (#65)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC6_686_spg65
HfZn16 Hf2(AlZn)3 HfAlZn2
2023-07-24 16:13:03.314864
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005809627).
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 agm005809627
data_agm005809627
_cell_length_a 5.49967
_cell_length_b 5.49967
_cell_length_c 5.76154
_cell_angle_alpha 89.82856
_cell_angle_beta 89.82856
_cell_angle_gamma 56.29462
_cell_volume 144.97146
_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
Hf1 Hf 0.50000 0.50000 0.50000 1.00000
Al1 Al 0.00000 0.00000 0.00000 1.00000
Zn1 Zn 0.49751 0.99828 0.70846 1.00000
Zn2 Zn 0.99828 0.49751 0.70846 1.00000
Zn3 Zn 0.00172 0.50249 0.29154 1.00000
Zn4 Zn 0.50249 0.00172 0.29154 1.00000
Zn5 Zn 0.61995 0.61995 0.00343 1.00000
Zn6 Zn 0.38005 0.38005 0.99657 1.00000
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