TiRu
Alexandria ALEXAlex-ID: agm004453038 · 空间群: Fddd (#70)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB_2183_spg70
TiRu
2022-05-30 13:48:31.945118
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004453038).
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 agm004453038
data_agm004453038
_cell_length_a 9.66631
_cell_length_b 7.93210
_cell_length_c 6.69130
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 513.04959
_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 0.00000 0.18454 0.00000 1.00000
Ti2 Ti 0.00000 0.81546 0.00000 1.00000
Ti3 Ti 0.25000 0.56546 0.25000 1.00000
Ti4 Ti 0.25000 0.93454 0.25000 1.00000
Ti5 Ti 0.00000 0.68454 0.50000 1.00000
Ti6 Ti 0.00000 0.31546 0.50000 1.00000
Ti7 Ti 0.25000 0.06546 0.75000 1.00000
Ti8 Ti 0.25000 0.43454 0.75000 1.00000
Ti9 Ti 0.50000 0.18454 0.50000 1.00000
Ti10 Ti 0.50000 0.81546 0.50000 1.00000
Ti11 Ti 0.75000 0.56546 0.75000 1.00000
Ti12 Ti 0.75000 0.93454 0.75000 1.00000
Ti13 Ti 0.50000 0.68454 0.00000 1.00000
Ti14 Ti 0.50000 0.31546 0.00000 1.00000
Ti15 Ti 0.75000 0.06546 0.25000 1.00000
Ti16 Ti 0.75000 0.43454 0.25000 1.00000
Ru1 Ru 0.00000 0.00000 0.30775 1.00000
Ru2 Ru 0.00000 0.00000 0.69225 1.00000
Ru3 Ru 0.25000 0.75000 0.94225 1.00000
Ru4 Ru 0.25000 0.75000 0.55775 1.00000
Ru5 Ru 0.00000 0.50000 0.80775 1.00000
Ru6 Ru 0.00000 0.50000 0.19225 1.00000
Ru7 Ru 0.25000 0.25000 0.44225 1.00000
Ru8 Ru 0.25000 0.25000 0.05775 1.00000
Ru9 Ru 0.50000 0.00000 0.80775 1.00000
Ru10 Ru 0.50000 0.00000 0.19225 1.00000
Ru11 Ru 0.75000 0.75000 0.44225 1.00000
Ru12 Ru 0.75000 0.75000 0.05775 1.00000
Ru13 Ru 0.50000 0.50000 0.30775 1.00000
Ru14 Ru 0.50000 0.50000 0.69225 1.00000
Ru15 Ru 0.75000 0.25000 0.94225 1.00000
Ru16 Ru 0.75000 0.25000 0.55775 1.00000
