TiAlFe
Alexandria ALEXAlex-ID: agm005654310 · 空间群: P2_1/m (#11)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC_684_spg38
TiAlFe2 TiAl2 Ti5AlFe6
2023-06-16 21:11:15.349835
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005654310).
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 agm005654310
data_agm005654310
_cell_length_a 4.06238
_cell_length_b 2.76306
_cell_length_c 7.83635
_cell_angle_alpha 102.85654
_cell_angle_beta 89.99998
_cell_angle_gamma 90.00002
_cell_volume 85.75478
_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 0.52307 0.33704 0.73963 1.00000
Ti2 Ti 0.02307 0.94706 0.93199 1.00000
Al1 Al 0.52307 0.51815 0.11714 1.00000
Al2 Al 0.02307 0.76590 0.55449 1.00000
Fe1 Fe 0.02307 0.98172 0.25931 1.00000
Fe2 Fe 0.52307 0.30231 0.41232 1.00000
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