Be2BH
Alexandria ALEXAlex-ID: agm002073545 · 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
ABC2_5201_spg1
BeB2 Be(BH4)2 Be
2021-11-09 02:14:59.424605
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002073545).
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 agm002073545
data_agm002073545
_cell_length_a 3.48140
_cell_length_b 3.82452
_cell_length_c 5.10581
_cell_angle_alpha 111.48818
_cell_angle_beta 98.12813
_cell_angle_gamma 100.12815
_cell_volume 60.67916
_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
Be1 Be 0.21684 0.81426 0.28862 1.00000
Be2 Be 0.37203 0.37742 0.58131 1.00000
Be3 Be 0.94897 0.69610 0.61172 1.00000
Be4 Be 0.79909 0.12324 0.09372 1.00000
B1 B 0.78742 0.10363 0.45576 1.00000
B2 B 0.53144 0.93473 0.67909 1.00000
H1 H 0.11381 0.43133 0.08288 1.00000
H2 H 0.47150 0.21134 0.88021 1.00000
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