LiBeB14
Alexandria ALEXAlex-ID: agm005753987 · 空间群: Imma (#74)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC14_1_spg74
LiBeB14
2023-07-18 21:47:41.935011
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005753987).
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 agm005753987
data_agm005753987
_cell_length_a 5.72532
_cell_length_b 7.12190
_cell_length_c 7.12190
_cell_angle_alpha 69.42988
_cell_angle_beta 66.29978
_cell_angle_gamma 66.29978
_cell_volume 237.15884
_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 0.25000 0.39977 0.10023 1.00000
Li2 Li 0.75000 0.60023 0.89977 1.00000
Be1 Be 0.50000 0.00000 0.50000 1.00000
Be2 Be 0.00000 0.00000 0.50000 1.00000
B1 B 0.66732 0.36530 0.30006 1.00000
B2 B 0.33268 0.63470 0.69994 1.00000
B3 B 0.16732 0.80006 0.86530 1.00000
B4 B 0.83268 0.19994 0.13470 1.00000
B5 B 0.16123 0.21108 0.46645 1.00000
B6 B 0.83877 0.78892 0.53355 1.00000
B7 B 0.66123 0.96645 0.71108 1.00000
B8 B 0.33877 0.03355 0.28892 1.00000
B9 B 0.08911 0.08014 0.74165 1.00000
B10 B 0.91089 0.91986 0.25835 1.00000
B11 B 0.58911 0.24165 0.58014 1.00000
B12 B 0.41089 0.75835 0.41986 1.00000
B13 B 0.72326 0.60143 0.27369 1.00000
B14 B 0.59838 0.39857 0.72631 1.00000
B15 B 0.22326 0.77369 0.10143 1.00000
B16 B 0.09838 0.22631 0.89857 1.00000
B17 B 0.27674 0.39857 0.72631 1.00000
B18 B 0.40162 0.60143 0.27369 1.00000
B19 B 0.77674 0.22631 0.89857 1.00000
B20 B 0.90162 0.77369 0.10143 1.00000
B21 B 0.33247 0.96362 0.87423 1.00000
B22 B 0.17031 0.03638 0.12577 1.00000
B23 B 0.83247 0.37423 0.46362 1.00000
B24 B 0.67031 0.62577 0.53638 1.00000
B25 B 0.66753 0.03638 0.12577 1.00000
B26 B 0.82969 0.96362 0.87423 1.00000
B27 B 0.16753 0.62577 0.53638 1.00000
B28 B 0.32969 0.37423 0.46362 1.00000
