Ti5Tc6Ru
Alexandria ALEXAlex-ID: agm006136266 · 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
AB5C6_47_spg65
Ti3TcRu2 Ti6Tc5Ru Ti3Tc5
2023-09-10 15:29:30.190265
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006136266).
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}
}
晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm006136266
data_agm006136266
_cell_length_a 4.37524
_cell_length_b 6.18829
_cell_length_c 6.93113
_cell_angle_alpha 90.00005
_cell_angle_beta 108.43729
_cell_angle_gamma 89.99998
_cell_volume 178.02930
_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
Ru1 Ru 0.00000 0.00000 0.00000 1.00000
Tc1 Tc 0.83479 0.75007 0.66941 1.00000
Tc2 Tc 0.83479 0.24992 0.66941 1.00000
Tc3 Tc 0.50000 0.25049 0.00000 1.00000
Tc4 Tc 0.50000 0.74951 1.00000 1.00000
Tc5 Tc 0.16521 0.75008 0.33059 1.00000
Tc6 Tc 0.16521 0.24993 0.33059 1.00000
Ti1 Ti 0.66613 0.50000 0.33225 1.00000
Ti2 Ti 0.33293 1.00000 0.66568 1.00000
Ti3 Ti 0.00000 0.50000 0.00000 1.00000
Ti4 Ti 0.66707 0.00000 0.33432 1.00000
Ti5 Ti 0.33387 0.50000 0.66775 1.00000
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