Li2BH8
Alexandria ALEXAlex-ID: agm096571372 · 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
AB2C8_4309_spg1
LiH9 LiBH4 LiH
2025-05-29 08:47:53
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm096571372).
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 agm096571372
data_agm096571372
_cell_length_a 7.12983
_cell_length_b 9.54197
_cell_length_c 8.59219
_cell_angle_alpha 127.55975
_cell_angle_beta 110.89547
_cell_angle_gamma 86.39598
_cell_volume 423.37449
_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 0.87464 0.02526 0.06233 1.00000
Li2 Li 0.43863 0.74462 0.70535 1.00000
Li3 Li 0.28765 0.07400 0.21968 1.00000
Li4 Li 0.17743 0.37474 0.53291 1.00000
Li5 Li 0.08575 0.68526 0.05231 1.00000
Li6 Li 0.04437 0.76522 0.74006 1.00000
Li7 Li 0.05397 0.42803 0.24848 1.00000
Li8 Li 0.71685 0.12978 0.68857 1.00000
B1 B 0.69828 0.84541 0.59922 1.00000
B2 B 0.98587 0.37978 0.92344 1.00000
B3 B 0.55687 0.00968 0.08560 1.00000
B4 B 0.40455 0.20996 0.59924 1.00000
H1 H 0.36626 0.66847 0.04161 1.00000
H2 H 0.89013 0.29388 0.47149 1.00000
H3 H 0.39699 0.68186 0.14494 1.00000
H4 H 0.91654 0.39742 0.53729 1.00000
H5 H 0.15994 0.87026 0.37466 1.00000
H6 H 0.09182 0.22506 0.23104 1.00000
H7 H 0.14955 0.78530 0.36403 1.00000
H8 H 0.05597 0.86016 0.01242 1.00000
H9 H 0.67525 0.61059 0.71272 1.00000
H10 H 0.77888 0.44979 0.29047 1.00000
H11 H 0.57460 0.54820 0.66667 1.00000
H12 H 0.72409 0.35814 0.18018 1.00000
H13 H 0.14466 0.99731 0.79490 1.00000
H14 H 0.75901 0.74496 0.13564 1.00000
H15 H 0.16752 0.91251 0.70429 1.00000
H16 H 0.75725 0.64567 0.07701 1.00000
H17 H 0.79255 0.98248 0.78730 1.00000
H18 H 0.92411 0.45772 0.84885 1.00000
H19 H 0.78009 0.71646 0.55298 1.00000
H20 H 0.15127 0.46250 0.07939 1.00000
H21 H 0.00731 0.23176 0.78373 1.00000
H22 H 0.69793 0.87689 0.48031 1.00000
H23 H 0.85267 0.36550 0.97583 1.00000
H24 H 0.51937 0.80533 0.56280 1.00000
H25 H 0.57750 0.00433 0.94632 1.00000
H26 H 0.51898 0.17679 0.50630 1.00000
H27 H 0.42666 0.87662 0.99867 1.00000
H28 H 0.22680 0.13122 0.46539 1.00000
H29 H 0.44978 0.15654 0.70317 1.00000
H30 H 0.71805 0.00837 0.20143 1.00000
H31 H 0.42043 0.37419 0.72038 1.00000
H32 H 0.50319 0.15196 0.19062 1.00000
