LiBH4
Alexandria ALEXAlex-ID: agm078306032 · 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
ABC4_4570_spg1
LiBH4
2025-05-28 01:16:28
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm078306032).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm078306032
data_agm078306032
_cell_length_a 3.95788
_cell_length_b 3.99214
_cell_length_c 9.79572
_cell_angle_alpha 89.36827
_cell_angle_beta 89.52662
_cell_angle_gamma 60.82079
_cell_volume 135.12611
_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
Li1 Li 0.00679 0.51884 0.66725 1.00000
Li2 Li 0.41373 0.98079 0.99711 1.00000
Li3 Li 0.51368 0.48543 0.32918 1.00000
B1 B 0.94104 0.76649 0.16709 1.00000
B2 B 0.35889 0.99710 0.50048 1.00000
B3 B 0.71083 0.23925 0.83360 1.00000
H1 H 0.39896 0.28250 0.50198 1.00000
H2 H 0.74248 0.91945 0.82435 1.00000
H3 H 0.22529 0.81149 0.15951 1.00000
H4 H 0.17622 0.00537 0.39923 1.00000
H5 H 0.65102 0.08188 0.17528 1.00000
H6 H 0.03414 0.20610 0.84236 1.00000
H7 H 0.92700 0.59602 0.06613 1.00000
H8 H 0.67961 0.71183 0.49895 1.00000
H9 H 0.55017 0.43107 0.73229 1.00000
H10 H 0.52052 0.40267 0.93485 1.00000
H11 H 0.17892 0.99090 0.60177 1.00000
H12 H 0.97071 0.57282 0.26858 1.00000
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