Ti6ReMo5
Alexandria ALEXAlex-ID: agm006136283 · 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
Ti2Mo3 Ti2ReMo Ti3Re
2023-09-10 19:33:23.308520
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006136283).
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
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# CIF generated by HEAS from Alexandria entry agm006136283
data_agm006136283
_cell_length_a 4.44193
_cell_length_b 6.33283
_cell_length_c 7.06029
_cell_angle_alpha 90.00004
_cell_angle_beta 108.39327
_cell_angle_gamma 90.00005
_cell_volume 188.45981
_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
Re1 Re 0.00000 0.00000 0.00000 1.00000
Mo1 Mo 0.66744 0.50000 0.33523 1.00000
Mo2 Mo 0.33244 0.00000 0.66465 1.00000
Mo3 Mo 0.00000 0.50000 0.00000 1.00000
Mo4 Mo 0.66756 1.00000 0.33535 1.00000
Mo5 Mo 0.33256 0.50000 0.66477 1.00000
Ti1 Ti 0.83568 0.75208 0.67094 1.00000
Ti2 Ti 0.83568 0.24792 0.67094 1.00000
Ti3 Ti 0.50000 0.24707 1.00000 1.00000
Ti4 Ti 0.50000 0.75293 0.00000 1.00000
Ti5 Ti 0.16432 0.75208 0.32906 1.00000
Ti6 Ti 0.16432 0.24792 0.32906 1.00000
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