Hf3(Cu2Au)2
Alexandria ALEXAlex-ID: agm005686322 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C4_422_spg15
HfCu4Au Hf14Cu51 HfAu
2023-06-26 23:41:39.313352
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005686322).
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 agm005686322
data_agm005686322
_cell_length_a 4.75819
_cell_length_b 8.17510
_cell_length_c 8.17524
_cell_angle_alpha 76.99418
_cell_angle_beta 81.93800
_cell_angle_gamma 81.94025
_cell_volume 304.83423
_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 0.08782 0.96519 0.71230 1.00000
Hf2 Hf 0.41218 0.28770 0.03481 1.00000
Hf3 Hf 0.91218 0.03481 0.28770 1.00000
Hf4 Hf 0.58782 0.71230 0.96519 1.00000
Hf5 Hf 0.25000 0.37599 0.62401 1.00000
Hf6 Hf 0.75000 0.62401 0.37599 1.00000
Cu1 Cu 0.52901 0.07129 0.82829 1.00000
Cu2 Cu 0.97099 0.17171 0.92871 1.00000
Cu3 Cu 0.47099 0.92871 0.17171 1.00000
Cu4 Cu 0.02901 0.82829 0.07129 1.00000
Cu5 Cu 0.20159 0.73484 0.47458 1.00000
Cu6 Cu 0.29840 0.52542 0.26516 1.00000
Cu7 Cu 0.79841 0.26516 0.52542 1.00000
Cu8 Cu 0.70160 0.47458 0.73484 1.00000
Au1 Au 0.64637 0.84145 0.60288 1.00000
Au2 Au 0.85362 0.39712 0.15855 1.00000
Au3 Au 0.35363 0.15855 0.39712 1.00000
Au4 Au 0.14638 0.60288 0.84145 1.00000
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