TiCuSnH
Alexandria ALEXAlex-ID: agm007035751 · 空间群: P4/nmm (#129)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD_60_spg129
Ti2Sn3 TiH2 Sn Cu
2024-03-06 04:59:39.613761
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007035751).
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 agm007035751
data_agm007035751
_cell_length_a 3.56250
_cell_length_b 3.56250
_cell_length_c 8.76365
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 111.22292
_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 0.50000 0.58359 1.00000
Ti2 Ti 0.50000 0.00000 0.41641 1.00000
Cu1 Cu 0.00000 0.00000 0.00000 1.00000
Cu2 Cu 0.50000 0.50000 0.00000 1.00000
Sn1 Sn 0.50000 0.00000 0.76458 1.00000
Sn2 Sn 0.00000 0.50000 0.23542 1.00000
H1 H 0.50000 0.50000 0.50000 1.00000
H2 H 0.00000 0.00000 0.50000 1.00000
