TiBi(H3Ru)2
Alexandria ALEXAlex-ID: agm007724863 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_420_spg15
TiH2 BiH2 BiH9 TiH4Ru3
2025-04-28 18:03:23
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007724863).
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 agm007724863
data_agm007724863
_cell_length_a 5.82893
_cell_length_b 5.82893
_cell_length_c 5.74572
_cell_angle_alpha 78.69508
_cell_angle_beta 101.30492
_cell_angle_gamma 82.15999
_cell_volume 184.58799
_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 0.59523 0.59523 0.25000 1.00000
Ti2 Ti 0.40477 0.40477 0.75000 1.00000
Bi1 Bi 0.14462 0.14462 0.25000 1.00000
Bi2 Bi 0.85538 0.85538 0.75000 1.00000
H1 H 0.56286 0.89043 0.36593 1.00000
H2 H 0.89043 0.56286 0.13407 1.00000
H3 H 0.43714 0.10957 0.63407 1.00000
H4 H 0.10957 0.43714 0.86593 1.00000
H5 H 0.74119 0.24079 0.40246 1.00000
H6 H 0.24079 0.74119 0.09754 1.00000
H7 H 0.25881 0.75921 0.59754 1.00000
H8 H 0.75921 0.25881 0.90246 1.00000
H9 H 0.46817 0.34642 0.09930 1.00000
H10 H 0.34642 0.46817 0.40070 1.00000
H11 H 0.53183 0.65358 0.90070 1.00000
H12 H 0.65358 0.53183 0.59930 1.00000
Ru1 Ru 0.92364 0.33512 0.66678 1.00000
Ru2 Ru 0.33512 0.92364 0.83322 1.00000
Ru3 Ru 0.07636 0.66488 0.33322 1.00000
Ru4 Ru 0.66488 0.07636 0.16678 1.00000
获取直接链接