Hf2TiAl
Alexandria ALEXAlex-ID: agm005648879 · 空间群: Pmma (#51)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_962_spg51
Ti3Al Hf3Al
2023-07-11 19:11:30.319159
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005648879).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005648879
data_agm005648879
_cell_length_a 3.11956
_cell_length_b 4.48442
_cell_length_c 12.76537
_cell_angle_alpha 90.00003
_cell_angle_beta 60.85121
_cell_angle_gamma 89.99979
_cell_volume 155.96432
_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 0.66713 0.75000 0.66729 1.00000
Hf2 Hf 0.15273 0.74999 0.17263 1.00000
Hf3 Hf 0.33287 0.25000 0.33271 1.00000
Hf4 Hf 0.84727 0.25001 0.82737 1.00000
Ti1 Ti 0.14722 0.75001 0.92822 1.00000
Ti2 Ti 0.85278 0.24999 0.07178 1.00000
Al1 Al 0.62881 0.75000 0.43524 1.00000
Al2 Al 0.37120 0.25000 0.56476 1.00000
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