Ti3CuSi2
Alexandria ALEXAlex-ID: agm014193300 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_1912_spg62
Ti5Si4 Ti5Si3 Cu
2025-04-14 08:51:20
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm014193300).
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 agm014193300
data_agm014193300
_cell_length_a 3.86303
_cell_length_b 9.13936
_cell_length_c 10.13123
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 357.68956
_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 0.75000 0.37286 0.03916 1.00000
Ti2 Ti 0.25000 0.62714 0.96084 1.00000
Ti3 Ti 0.25000 0.87286 0.46084 1.00000
Ti4 Ti 0.75000 0.12714 0.53916 1.00000
Ti5 Ti 0.75000 0.68264 0.21820 1.00000
Ti6 Ti 0.25000 0.31736 0.78180 1.00000
Ti7 Ti 0.25000 0.18264 0.28180 1.00000
Ti8 Ti 0.75000 0.81736 0.71820 1.00000
Ti9 Ti 0.75000 0.39738 0.34616 1.00000
Ti10 Ti 0.25000 0.60262 0.65384 1.00000
Ti11 Ti 0.25000 0.89738 0.15384 1.00000
Ti12 Ti 0.75000 0.10262 0.84616 1.00000
Cu1 Cu 0.75000 0.08726 0.10994 1.00000
Cu2 Cu 0.25000 0.91274 0.89006 1.00000
Cu3 Cu 0.25000 0.58726 0.39006 1.00000
Cu4 Cu 0.75000 0.41274 0.60994 1.00000
Si1 Si 0.75000 0.67752 0.49045 1.00000
Si2 Si 0.25000 0.32248 0.50955 1.00000
Si3 Si 0.25000 0.17752 0.00955 1.00000
Si4 Si 0.75000 0.82248 0.99045 1.00000
Si5 Si 0.75000 0.97449 0.31959 1.00000
Si6 Si 0.25000 0.02551 0.68041 1.00000
Si7 Si 0.25000 0.47449 0.18041 1.00000
Si8 Si 0.75000 0.52551 0.81959 1.00000
