Ti5AlNi3
Alexandria ALEXAlex-ID: agm003563014 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C5_200_spg12
Ti3Al Ti2Ni TiAlNi2
2022-03-24 19:33:41.655704
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003563014).
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 agm003563014
data_agm003563014
_cell_length_a 5.73504
_cell_length_b 5.73504
_cell_length_c 9.24316
_cell_angle_alpha 81.85908
_cell_angle_beta 81.85908
_cell_angle_gamma 76.21244
_cell_volume 290.43338
_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 0.99212 0.41494 0.33883 1.00000
Ti2 Ti 0.31782 0.68218 0.00000 1.00000
Ti3 Ti 0.72657 0.72657 0.12531 1.00000
Ti4 Ti 0.47474 0.47474 0.31898 1.00000
Ti5 Ti 0.52526 0.52526 0.68102 1.00000
Ti6 Ti 0.27343 0.27343 0.87469 1.00000
Ti7 Ti 0.41494 0.99212 0.33883 1.00000
Ti8 Ti 0.68218 0.31782 0.00000 1.00000
Ti9 Ti 0.00788 0.58506 0.66117 1.00000
Ti10 Ti 0.58506 0.00788 0.66117 1.00000
Al1 Al 0.03571 0.03571 0.74246 1.00000
Al2 Al 0.96429 0.96429 0.25754 1.00000
Ni1 Ni 0.76376 0.76376 0.86868 1.00000
Ni2 Ni 0.73467 0.73467 0.45250 1.00000
Ni3 Ni 0.00000 0.00000 0.00000 1.00000
Ni4 Ni 0.00000 0.00000 0.50000 1.00000
Ni5 Ni 0.23624 0.23624 0.13132 1.00000
Ni6 Ni 0.26533 0.26533 0.54750 1.00000
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