Hf3(CuPt2)2
Alexandria ALEXAlex-ID: agm005685869 · 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_295_spg15
HfCuPt2 Cu HfPt
2023-06-26 22:38:14.647317
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005685869).
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 agm005685869
data_agm005685869
_cell_length_a 4.87608
_cell_length_b 8.10038
_cell_length_c 8.10038
_cell_angle_alpha 72.67456
_cell_angle_beta 81.91688
_cell_angle_gamma 81.91689
_cell_volume 300.74397
_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 0.08126 0.95549 0.70960 1.00000
Hf2 Hf 0.41874 0.29040 0.04451 1.00000
Hf3 Hf 0.91874 0.04451 0.29040 1.00000
Hf4 Hf 0.58126 0.70960 0.95549 1.00000
Hf5 Hf 0.25000 0.37235 0.62765 1.00000
Hf6 Hf 0.75000 0.62765 0.37235 1.00000
Cu1 Cu 0.19917 0.72799 0.48084 1.00000
Cu2 Cu 0.30083 0.51916 0.27201 1.00000
Cu3 Cu 0.80083 0.27201 0.51916 1.00000
Cu4 Cu 0.69917 0.48084 0.72799 1.00000
Pt1 Pt 0.53265 0.07260 0.81250 1.00000
Pt2 Pt 0.96735 0.18750 0.92740 1.00000
Pt3 Pt 0.46735 0.92740 0.18750 1.00000
Pt4 Pt 0.03265 0.81250 0.07260 1.00000
Pt5 Pt 0.64856 0.83704 0.59072 1.00000
Pt6 Pt 0.85144 0.40928 0.16296 1.00000
Pt7 Pt 0.35144 0.16296 0.40928 1.00000
Pt8 Pt 0.14856 0.59072 0.83704 1.00000
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