NbAl2ZnH8
Alexandria ALEXAlex-ID: agm007170127 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_45_spg166
NbH2 AlH3 NbAl3 ZnH2
2024-01-28 09:38:49.685890
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007170127).
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 agm007170127
data_agm007170127
_cell_length_a 4.65921
_cell_length_b 5.16159
_cell_length_c 4.90065
_cell_angle_alpha 108.08078
_cell_angle_beta 106.29449
_cell_angle_gamma 108.71409
_cell_volume 96.19010
_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
Nb1 Nb 0.00000 0.50000 0.50000 1.00000
Al1 Al 0.55570 0.73084 0.32874 1.00000
Al2 Al 0.44430 0.26916 0.67126 1.00000
Zn1 Zn 0.00000 0.00000 0.00000 1.00000
H1 H 0.14338 0.46357 0.17099 1.00000
H2 H 0.40588 0.66310 0.91113 1.00000
H3 H 0.85662 0.53643 0.82901 1.00000
H4 H 0.94689 0.78131 0.32303 1.00000
H5 H 0.05311 0.21869 0.67697 1.00000
H6 H 0.39646 0.89412 0.64184 1.00000
H7 H 0.60354 0.10588 0.35816 1.00000
H8 H 0.59412 0.33690 0.08887 1.00000
获取直接链接