Mg6Ti8H3
Alexandria ALEXAlex-ID: agm073033697 · 空间群: P3 (#143)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B6C8_18_spg143
TiH2 Mg Ti
2024-10-28 22:39:53
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm073033697).
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 agm073033697
data_agm073033697
_cell_length_a 8.04372
_cell_length_b 8.04372
_cell_length_c 4.93293
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 276.40741
_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
Mg1 Mg 0.05047 0.80341 0.25109 1.00000
Mg2 Mg 0.19659 0.24706 0.25109 1.00000
Mg3 Mg 0.75294 0.94953 0.25109 1.00000
Mg4 Mg 0.24625 0.05004 0.75957 1.00000
Mg5 Mg 0.94996 0.19621 0.75957 1.00000
Mg6 Mg 0.80379 0.75375 0.75957 1.00000
Ti1 Ti 0.09757 0.61799 0.73267 1.00000
Ti2 Ti 0.38201 0.47959 0.73267 1.00000
Ti3 Ti 0.52041 0.90243 0.73267 1.00000
Ti4 Ti 0.48503 0.10498 0.27857 1.00000
Ti5 Ti 0.89502 0.38005 0.27857 1.00000
Ti6 Ti 0.61995 0.51497 0.27857 1.00000
Ti7 Ti 0.33333 0.66667 0.23965 1.00000
Ti8 Ti 0.66667 0.33333 0.73930 1.00000
H1 H 0.33333 0.66667 0.58881 1.00000
H2 H 0.33333 0.66667 0.88866 1.00000
H3 H 0.66667 0.33333 0.11677 1.00000
获取直接链接