Na(BeH3)2
Alexandria ALEXAlex-ID: agm003496403 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_1248_spg15
NaH9 BeH2 NaBeH3
2022-02-24 21:01:45.553026
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003496403).
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 agm003496403
data_agm003496403
_cell_length_a 3.81835
_cell_length_b 6.96101
_cell_length_c 6.96101
_cell_angle_alpha 107.65844
_cell_angle_beta 79.33935
_cell_angle_gamma 79.33935
_cell_volume 167.41840
_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
Na1 Na 0.25000 0.23093 0.76907 1.00000
Na2 Na 0.75000 0.76907 0.23093 1.00000
Be1 Be 0.25661 0.70364 0.79877 1.00000
Be2 Be 0.24339 0.20123 0.29636 1.00000
Be3 Be 0.74339 0.29636 0.20123 1.00000
Be4 Be 0.75661 0.79877 0.70364 1.00000
H1 H 0.60218 0.61714 0.62465 1.00000
H2 H 0.89782 0.37535 0.38286 1.00000
H3 H 0.39782 0.38286 0.37535 1.00000
H4 H 0.10218 0.62465 0.61714 1.00000
H5 H 0.74241 0.92983 0.58614 1.00000
H6 H 0.75759 0.41386 0.07017 1.00000
H7 H 0.25759 0.07017 0.41386 1.00000
H8 H 0.24241 0.58614 0.92983 1.00000
H9 H 0.41916 0.87995 0.88070 1.00000
H10 H 0.08084 0.11930 0.12005 1.00000
H11 H 0.58084 0.12005 0.11930 1.00000
H12 H 0.91916 0.88070 0.87995 1.00000
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