Hf2Zr6Sc
Alexandria ALEXAlex-ID: agm005659949 · 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
AB2C6_1484_spg15
HfZr2 HfZr4Sc
2023-07-09 12:34:10.025064
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005659949).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm005659949
data_agm005659949
_cell_length_a 5.99603
_cell_length_b 8.57456
_cell_length_c 8.57456
_cell_angle_alpha 100.50481
_cell_angle_beta 99.26948
_cell_angle_gamma 99.26948
_cell_volume 419.47849
_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 0.13162 0.37305 0.34291 1.00000
Hf2 Hf 0.36838 0.65709 0.62695 1.00000
Hf3 Hf 0.86838 0.62695 0.65709 1.00000
Hf4 Hf 0.63162 0.34291 0.37305 1.00000
Zr1 Zr 0.52093 0.35594 0.73334 1.00000
Zr2 Zr 0.97907 0.26666 0.64406 1.00000
Zr3 Zr 0.47907 0.64406 0.26666 1.00000
Zr4 Zr 0.02093 0.73334 0.35594 1.00000
Zr5 Zr 0.70135 0.92499 0.54715 1.00000
Zr6 Zr 0.79865 0.45285 0.07501 1.00000
Zr7 Zr 0.29865 0.07501 0.45285 1.00000
Zr8 Zr 0.20135 0.54715 0.92499 1.00000
Zr9 Zr 0.31773 0.24607 0.04018 1.00000
Zr10 Zr 0.18227 0.95982 0.75393 1.00000
Zr11 Zr 0.68227 0.75393 0.95982 1.00000
Zr12 Zr 0.81773 0.04018 0.24607 1.00000
Sc1 Sc 0.25000 0.89950 0.10050 1.00000
Sc2 Sc 0.75000 0.10050 0.89950 1.00000
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