NbZnH6
Alexandria ALEXAlex-ID: agm076073496 · 空间群: Cm (#8)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC6_275_spg12
ZnH2 NbH2 H2
2025-05-27 05:29:22
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm076073496).
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 agm076073496
data_agm076073496
_cell_length_a 3.29274
_cell_length_b 3.71983
_cell_length_c 5.44258
_cell_angle_alpha 107.16644
_cell_angle_beta 107.50020
_cell_angle_gamma 90.05586
_cell_volume 60.45017
_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 0.51910 0.05849 0.81907 1.00000
Zn1 Zn 0.79752 0.05189 0.37497 1.00000
H1 H 0.00002 0.78340 0.78160 1.00000
H2 H 0.70230 0.35956 0.18880 1.00000
H3 H 0.32387 0.91535 0.42817 1.00000
H4 H 0.09740 0.29206 0.97614 1.00000
H5 H 0.62615 0.74624 0.03183 1.00000
H6 H 0.43365 0.54301 0.64942 1.00000
获取直接链接