Sc2TiRu3
Alexandria ALEXAlex-ID: agm034843319 · 空间群: Cmcm (#63)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_2913_spg63
Sc2TiRu3
2025-04-15 09:15:21
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034843319).
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 agm034843319
data_agm034843319
_cell_length_a 13.77333
_cell_length_b 13.77333
_cell_length_c 4.47696
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 153.41732
_cell_volume 380.05257
_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
Sc1 Sc 0.37500 0.62500 0.75000 1.00000
Sc2 Sc 0.45826 0.54174 0.25000 1.00000
Sc3 Sc 0.54174 0.45826 0.75000 1.00000
Sc4 Sc 0.62500 0.37500 0.25000 1.00000
Sc5 Sc 0.12514 0.87486 0.25000 1.00000
Sc6 Sc 0.70818 0.29182 0.75000 1.00000
Sc7 Sc 0.29182 0.70818 0.25000 1.00000
Sc8 Sc 0.87486 0.12514 0.75000 1.00000
Ti1 Ti 0.95887 0.04113 0.25000 1.00000
Ti2 Ti 0.04113 0.95887 0.75000 1.00000
Ti3 Ti 0.20845 0.79155 0.75000 1.00000
Ti4 Ti 0.79155 0.20845 0.25000 1.00000
Ru1 Ru 0.72238 0.80230 0.75000 1.00000
Ru2 Ru 0.19770 0.27762 0.75000 1.00000
Ru3 Ru 0.27762 0.19770 0.25000 1.00000
Ru4 Ru 0.80230 0.72238 0.25000 1.00000
Ru5 Ru 0.88366 0.63380 0.75000 1.00000
Ru6 Ru 0.36620 0.11634 0.75000 1.00000
Ru7 Ru 0.96431 0.54417 0.25000 1.00000
Ru8 Ru 0.45583 0.03569 0.25000 1.00000
Ru9 Ru 0.03569 0.45583 0.75000 1.00000
Ru10 Ru 0.54417 0.96431 0.75000 1.00000
Ru11 Ru 0.11634 0.36620 0.25000 1.00000
Ru12 Ru 0.63380 0.88366 0.25000 1.00000
