Zr6TiAl5
Alexandria ALEXAlex-ID: agm006136294 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB5C6_50_spg71
Zr6Al7 Ti3Al Zr4Al3
2023-08-17 03:46:27.260620
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006136294).
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 agm006136294
data_agm006136294
_cell_length_a 4.31925
_cell_length_b 8.19932
_cell_length_c 8.06964
_cell_angle_alpha 120.53292
_cell_angle_beta 105.52260
_cell_angle_gamma 90.00044
_cell_volume 233.97437
_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
Al1 Al 0.33683 0.83683 0.67366 1.00000
Al2 Al 0.66706 0.66706 0.33413 1.00000
Al3 Al 0.00000 0.50000 0.00000 1.00000
Al4 Al 0.33294 0.33294 0.66587 1.00000
Al5 Al 0.66317 0.16317 0.32634 1.00000
Zr1 Zr 0.16724 0.41676 0.33449 1.00000
Zr2 Zr 0.16725 0.91773 0.33449 1.00000
Zr3 Zr 0.49999 0.24787 0.00000 1.00000
Zr4 Zr 0.50001 0.75213 1.00000 1.00000
Zr5 Zr 0.83275 0.08227 0.66551 1.00000
Zr6 Zr 0.83276 0.58324 0.66551 1.00000
Ti1 Ti 0.00000 0.00000 0.00000 1.00000
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