Ta2Ti2Ru
Alexandria ALEXAlex-ID: agm005909005 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2_1347_spg15
Ti3Ru2 Ti5Ru2 Ta
2023-08-04 12:18:29.185137
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005909005).
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 agm005909005
data_agm005909005
_cell_length_a 4.89317
_cell_length_b 4.89317
_cell_length_c 8.23599
_cell_angle_alpha 100.51119
_cell_angle_beta 100.51119
_cell_angle_gamma 109.00278
_cell_volume 177.00864
_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
Ta1 Ta 0.76319 0.76319 0.48341 1.00000
Ta2 Ta 0.22684 0.22684 0.85945 1.00000
Ta3 Ta 0.77316 0.77316 0.14055 1.00000
Ta4 Ta 0.23681 0.23681 0.51659 1.00000
Ti1 Ti 0.19784 0.56280 0.28332 1.00000
Ti2 Ti 0.80216 0.43720 0.71668 1.00000
Ti3 Ti 0.56280 0.19784 0.28332 1.00000
Ti4 Ti 0.43720 0.80216 0.71668 1.00000
Ru1 Ru 0.24053 0.75947 1.00000 1.00000
Ru2 Ru 0.75947 0.24053 0.00000 1.00000
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