Ti3In2H
Alexandria ALEXAlex-ID: agm003416004 · 空间群: Cmmm (#65)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_1019_spg65
Ti3InH3 Ti3InH Ti2In5
2022-02-13 08:42:15.418329
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003416004).
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 agm003416004
data_agm003416004
_cell_length_a 6.13645
_cell_length_b 7.76013
_cell_length_c 7.76013
_cell_angle_alpha 147.91138
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 196.30812
_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 0.51130 0.09645 0.90356 1.00000
Ti2 Ti 0.01130 0.09644 0.90355 1.00000
Ti3 Ti 0.26104 0.50015 0.50015 1.00000
Ti4 Ti 0.76104 0.49985 0.49985 1.00000
Ti5 Ti 0.01130 0.90355 0.09644 1.00000
Ti6 Ti 0.51130 0.90356 0.09645 1.00000
In1 In 0.76153 0.31082 0.68913 1.00000
In2 In 0.26153 0.31087 0.68918 1.00000
In3 In 0.26153 0.68918 0.31087 1.00000
In4 In 0.76153 0.68913 0.31082 1.00000
H1 H 0.76117 0.99987 0.99987 1.00000
H2 H 0.26117 0.00013 0.00013 1.00000
获取直接链接