Hf5Zr5Sc2
Alexandria ALEXAlex-ID: agm005654866 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B5C5_18_spg12
Hf5Sc HfZr4Sc
2023-06-19 07:12:32.366950
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005654866).
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 agm005654866
data_agm005654866
_cell_length_a 4.50228
_cell_length_b 7.14853
_cell_length_c 9.54037
_cell_angle_alpha 72.63515
_cell_angle_beta 76.35181
_cell_angle_gamma 71.64464
_cell_volume 274.71149
_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 0.83085 0.83787 0.50042 1.00000
Hf2 Hf 0.24779 0.75646 0.74796 1.00000
Hf3 Hf 0.75221 0.24354 0.25204 1.00000
Hf4 Hf 0.16915 0.16213 0.49958 1.00000
Hf5 Hf 0.00000 0.00000 0.00000 1.00000
Zr1 Zr 0.50000 0.50000 0.50000 1.00000
Zr2 Zr 0.33350 0.33086 0.00215 1.00000
Zr3 Zr 0.41485 0.91980 0.25049 1.00000
Zr4 Zr 0.58515 0.08020 0.74951 1.00000
Zr5 Zr 0.66650 0.66914 0.99785 1.00000
Sc1 Sc 0.91635 0.41770 0.74960 1.00000
Sc2 Sc 0.08365 0.58230 0.25040 1.00000
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