Nb2SiH6
Alexandria ALEXAlex-ID: agm007307935 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_53_spg2
NbH2 SiH20 Nb5Si3H
2024-02-09 03:14:22
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007307935).
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
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# CIF generated by HEAS from Alexandria entry agm007307935
data_agm007307935
_cell_length_a 3.20949
_cell_length_b 4.84809
_cell_length_c 4.79656
_cell_angle_alpha 99.29191
_cell_angle_beta 109.37192
_cell_angle_gamma 89.93608
_cell_volume 69.37436
_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 0.33226 0.26716 0.66520 1.00000
Nb2 Nb 0.66774 0.73284 0.33480 1.00000
Si1 Si 0.00000 0.00000 0.00000 1.00000
H1 H 0.83381 0.50706 0.66949 1.00000
H2 H 0.29178 0.86665 0.58471 1.00000
H3 H 0.16619 0.49294 0.33051 1.00000
H4 H 0.44972 0.65617 0.91247 1.00000
H5 H 0.70822 0.13335 0.41529 1.00000
H6 H 0.55028 0.34383 0.08753 1.00000
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