NaScBeH6
Alexandria ALEXAlex-ID: agm007115151 · 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
ABCD6_70_spg1
ScH3 NaBeH3
2024-01-27 22:59:43.987530
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007115151).
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 agm007115151
data_agm007115151
_cell_length_a 3.86066
_cell_length_b 4.30517
_cell_length_c 5.93285
_cell_angle_alpha 89.82055
_cell_angle_beta 91.65920
_cell_angle_gamma 68.57133
_cell_volume 91.74361
_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 0.46710 0.21101 0.24061 1.00000
Sc1 Sc 0.06637 0.96452 0.77952 1.00000
Be1 Be 0.75899 0.57097 0.60202 1.00000
H1 H 0.91858 0.51007 0.83151 1.00000
H2 H 0.82995 0.83861 0.51181 1.00000
H3 H 0.38312 0.61741 0.58312 1.00000
H4 H 0.09203 0.93832 0.10532 1.00000
H5 H 0.52687 0.08561 0.85040 1.00000
H6 H 0.95696 0.26340 0.49588 1.00000
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