Ti3Fe2Tc
Alexandria ALEXAlex-ID: agm079041082 · 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
AB2C3_142_spg12
Ti6FeTc5 Ti6Fe5Tc
2025-01-10 09:23:56
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm079041082).
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 agm079041082
data_agm079041082
_cell_length_a 7.37936
_cell_length_b 7.37936
_cell_length_c 7.37936
_cell_angle_alpha 146.53672
_cell_angle_beta 131.86458
_cell_angle_gamma 59.89331
_cell_volume 163.51947
_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 0.91263 0.66479 0.24783 1.00000
Ti2 Ti 0.08737 0.33521 0.75217 1.00000
Ti3 Ti 0.41696 0.66479 0.75217 1.00000
Ti4 Ti 0.58304 0.33521 0.24783 1.00000
Ti5 Ti 0.25406 0.00000 0.25406 1.00000
Ti6 Ti 0.74594 0.00000 0.74594 1.00000
Fe1 Fe 0.33564 0.83564 0.50000 1.00000
Fe2 Fe 0.66436 0.16436 0.50000 1.00000
Fe3 Fe 0.50000 0.50000 0.00000 1.00000
Fe4 Fe 0.00000 0.50000 0.50000 1.00000
Tc1 Tc 0.83331 0.83331 0.00000 1.00000
Tc2 Tc 0.16669 0.16669 0.00000 1.00000
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