TiAlAu4
Alexandria ALEXAlex-ID: agm003733554 · 空间群: P4/mmm (#123)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4_169_spg123
TiAlAu4
2022-04-18 06:22:48.469879
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003733554).
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 agm003733554
data_agm003733554
_cell_length_a 4.41408
_cell_length_b 4.41506
_cell_length_c 6.04907
_cell_angle_alpha 89.97852
_cell_angle_beta 89.98761
_cell_angle_gamma 89.99968
_cell_volume 117.88688
_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
Ti1 Ti 0.50132 0.49723 0.99815 1.00000
Al1 Al 0.00128 0.99734 0.49813 1.00000
Au1 Au 0.50134 0.99713 0.25534 1.00000
Au2 Au 0.50124 0.99738 0.74093 1.00000
Au3 Au 0.00138 0.49725 0.74085 1.00000
Au4 Au 0.00124 0.49739 0.25542 1.00000
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