NaB2H7
Alexandria ALEXAlex-ID: agm006197827 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C7_585_spg8
NaBH4 NaBH12 Na(BH)6
2024-01-30 11:52:13
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006197827).
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 agm006197827
data_agm006197827
_cell_length_a 4.40644
_cell_length_b 4.41381
_cell_length_c 10.79267
_cell_angle_alpha 127.87255
_cell_angle_beta 101.77085
_cell_angle_gamma 119.90747
_cell_volume 95.73643
_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 0.97324 0.35574 0.99682 1.00000
B1 B 0.85223 0.38639 0.72466 1.00000
B2 B 0.09425 0.32508 0.26897 1.00000
H1 H 0.32340 0.36256 0.22095 1.00000
H2 H 0.62308 0.34892 0.77268 1.00000
H3 H 0.08129 0.33823 0.77248 1.00000
H4 H 0.85545 0.90486 0.22092 1.00000
H5 H 0.47324 0.85574 0.49682 1.00000
H6 H 0.86519 0.37324 0.22116 1.00000
H7 H 0.09102 0.80663 0.77271 1.00000
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