NbH6Rh
Alexandria ALEXAlex-ID: agm083090469 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC6_1972_spg1
NbHRh3 NbH2 H2
2025-05-27 04:29:24
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm083090469).
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 agm083090469
data_agm083090469
_cell_length_a 5.81785
_cell_length_b 5.87696
_cell_length_c 6.43580
_cell_angle_alpha 84.57327
_cell_angle_beta 97.74785
_cell_angle_gamma 88.80486
_cell_volume 216.93598
_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 0.15647 0.17361 0.88296 1.00000
Nb2 Nb 0.25158 0.66643 0.14620 1.00000
Nb3 Nb 0.72959 0.29433 0.14783 1.00000
Nb4 Nb 0.85974 0.66349 0.78072 1.00000
H1 H 0.59936 0.91187 0.65233 1.00000
H2 H 0.64549 0.98935 0.19051 1.00000
H3 H 0.29177 0.99674 0.15224 1.00000
H4 H 0.33449 0.27827 0.60875 1.00000
H5 H 0.96345 0.17202 0.37181 1.00000
H6 H 0.32109 0.68304 0.44086 1.00000
H7 H 0.81477 0.81551 0.49248 1.00000
H8 H 0.90082 0.36814 0.68129 1.00000
H9 H 0.01893 0.44994 0.00957 1.00000
H10 H 0.55595 0.57833 0.31032 1.00000
H11 H 0.90963 0.10370 0.02858 1.00000
H12 H 0.37956 0.38886 0.05901 1.00000
H13 H 0.55517 0.51555 0.70457 1.00000
H14 H 0.91797 0.49162 0.36071 1.00000
H15 H 0.26033 0.45640 0.39679 1.00000
H16 H 0.15670 0.55869 0.71467 1.00000
H17 H 0.52240 0.15846 0.93180 1.00000
H18 H 0.40963 0.84787 0.94357 1.00000
H19 H 0.03831 0.86437 0.96273 1.00000
H20 H 0.68876 0.62097 0.01128 1.00000
H21 H 0.04154 0.84021 0.30146 1.00000
H22 H 0.89760 0.02549 0.71435 1.00000
H23 H 0.58044 0.19931 0.40937 1.00000
H24 H 0.17037 0.99996 0.59009 1.00000
Rh1 Rh 0.78683 0.72905 0.25571 1.00000
Rh2 Rh 0.63567 0.20552 0.69329 1.00000
Rh3 Rh 0.35071 0.77318 0.69630 1.00000
Rh4 Rh 0.25490 0.17972 0.35784 1.00000
