ZrTi3Al2
Alexandria ALEXAlex-ID: agm017368063 · 空间群: Cmmm (#65)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_1938_spg65
Zr6Al7 Ti3Al Zr4Al3
2025-04-13 12:14:38
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017368063).
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 agm017368063
data_agm017368063
_cell_length_a 6.57546
_cell_length_b 6.57546
_cell_length_c 4.05598
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 143.34758
_cell_volume 104.68682
_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
Zr1 Zr 0.50000 0.50000 0.50000 1.00000
Ti1 Ti 0.33065 0.66935 0.00000 1.00000
Ti2 Ti 0.00000 0.00000 0.00000 1.00000
Ti3 Ti 0.66935 0.33065 0.00000 1.00000
Al1 Al 0.82952 0.17048 0.50000 1.00000
Al2 Al 0.17048 0.82952 0.50000 1.00000
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