Ni(BH3)2
Alexandria ALEXAlex-ID: agm005682149 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_1717_spg2
B2H5 Ni2B BH9
2023-06-14 17:28:10.042629
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005682149).
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 agm005682149
data_agm005682149
_cell_length_a 8.26617
_cell_length_b 3.87360
_cell_length_c 3.89143
_cell_angle_alpha 61.65440
_cell_angle_beta 82.52377
_cell_angle_gamma 44.27609
_cell_volume 71.95489
_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
Ni1 Ni 0.00000 0.00000 0.00000 1.00000
B1 B 0.86165 0.83090 0.48029 1.00000
B2 B 0.13835 0.16910 0.51971 1.00000
H1 H 0.25621 0.70341 0.89333 1.00000
H2 H 0.67853 0.95351 0.50285 1.00000
H3 H 0.88784 0.95519 0.69923 1.00000
H4 H 0.74379 0.29659 0.10667 1.00000
H5 H 0.32147 0.04649 0.49715 1.00000
H6 H 0.11216 0.04481 0.30077 1.00000
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