Nb2H5
Alexandria ALEXAlex-ID: agm079067982 · 空间群: Cmc2_1 (#36)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B5_833_spg36
NbH2 H2
2025-05-27 00:07:46
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm079067982).
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}
}
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# CIF generated by HEAS from Alexandria entry agm079067982
data_agm079067982
_cell_length_a 5.90272
_cell_length_b 5.90272
_cell_length_c 5.62732
_cell_angle_alpha 89.99987
_cell_angle_beta 90.00013
_cell_angle_gamma 32.40115
_cell_volume 105.06176
_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 0.38918 0.60191 0.69630 1.00000
Nb2 Nb 0.39809 0.61082 0.19630 1.00000
Nb3 Nb 0.68298 0.89575 0.43503 1.00000
Nb4 Nb 0.10425 0.31702 0.93503 1.00000
H1 H 0.51185 0.72441 0.45052 1.00000
H2 H 0.12590 0.33867 0.58251 1.00000
H3 H 0.66133 0.87410 0.08251 1.00000
H4 H 0.27559 0.48815 0.95052 1.00000
H5 H 0.51263 0.72537 0.92838 1.00000
H6 H 0.80993 0.02267 0.20041 1.00000
H7 H 0.97733 0.19007 0.70041 1.00000
H8 H 0.27463 0.48737 0.42838 1.00000
H9 H 0.00176 0.21448 0.20847 1.00000
H10 H 0.78552 0.99824 0.70847 1.00000
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