NbH2
Alexandria ALEXAlex-ID: agm075371316 · 空间群: Imm2 (#44)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2_7522_spg8
NbH2
2025-05-27 15:07:22
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm075371316).
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 agm075371316
data_agm075371316
_cell_length_a 5.55353
_cell_length_b 5.55353
_cell_length_c 5.55353
_cell_angle_alpha 145.41516
_cell_angle_beta 132.81472
_cell_angle_gamma 59.80686
_cell_volume 70.65609
_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 0.20033 0.34517 0.85516 1.00000
Nb2 Nb 0.50999 0.65483 0.85516 1.00000
Nb3 Nb 0.84036 0.00000 0.84036 1.00000
H1 H 0.41024 0.82849 0.58175 1.00000
H2 H 0.26508 0.16499 0.10009 1.00000
H3 H 0.89717 0.60649 0.29068 1.00000
H4 H 0.75327 0.17151 0.58175 1.00000
H5 H 0.93510 0.83501 0.10009 1.00000
H6 H 0.68420 0.39351 0.29068 1.00000
获取直接链接