Ti6Si2H
Alexandria ALEXAlex-ID: agm006431073 · 空间群: Fm-3m (#225)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_322_spg12
Ti5Si3 Ti TiH2
2024-03-02 10:25:24.638730
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006431073).
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 agm006431073
data_agm006431073
_cell_length_a 5.63173
_cell_length_b 5.63173
_cell_length_c 5.63173
_cell_angle_alpha 60.00000
_cell_angle_beta 60.00000
_cell_angle_gamma 60.00000
_cell_volume 126.30193
_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 0.24757 0.75243 0.24757 1.00000
Ti2 Ti 0.75243 0.24757 0.24757 1.00000
Ti3 Ti 0.24757 0.75243 0.75243 1.00000
Ti4 Ti 0.24757 0.24757 0.75243 1.00000
Ti5 Ti 0.75243 0.75243 0.24757 1.00000
Ti6 Ti 0.75243 0.24757 0.75243 1.00000
Si1 Si 0.25000 0.25000 0.25000 1.00000
Si2 Si 0.75000 0.75000 0.75000 1.00000
H1 H 0.50000 0.50000 0.50000 1.00000
获取直接链接