BeHN
Alexandria ALEXAlex-ID: agm071290896 · 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
ABC_13971_spg1
BeHN
2024-08-08 02:11:21.262028
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071290896).
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 agm071290896
data_agm071290896
_cell_length_a 6.28705
_cell_length_b 7.01396
_cell_length_c 7.37006
_cell_angle_alpha 86.88562
_cell_angle_beta 86.77009
_cell_angle_gamma 82.01824
_cell_volume 320.98285
_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 0.62003 0.78465 0.06679 1.00000
Be2 Be 0.47000 0.60491 0.68212 1.00000
Be3 Be 0.11126 0.09434 0.32545 1.00000
Be4 Be 0.87494 0.33983 0.86404 1.00000
Be5 Be 0.04579 0.11691 0.64948 1.00000
Be6 Be 0.66792 0.67975 0.37381 1.00000
Be7 Be 0.15122 0.35058 0.12865 1.00000
Be8 Be 0.47478 0.89632 0.83049 1.00000
Be9 Be 0.12896 0.51527 0.77518 1.00000
Be10 Be 0.70451 0.32090 0.59931 1.00000
Be11 Be 0.43884 0.15441 0.14616 1.00000
Be12 Be 0.94579 0.77304 0.43927 1.00000
H1 H 0.53415 0.78982 0.24997 1.00000
H2 H 0.61759 0.73523 0.75162 1.00000
H3 H 0.99228 0.22901 0.20766 1.00000
H4 H 0.08269 0.29151 0.75091 1.00000
H5 H 0.05936 0.21431 0.47705 1.00000
H6 H 0.71979 0.82126 0.48621 1.00000
H7 H 0.27369 0.20273 0.01026 1.00000
H8 H 0.41634 0.76919 0.99365 1.00000
H9 H 0.36334 0.45738 0.79757 1.00000
H10 H 0.74639 0.45595 0.73415 1.00000
H11 H 0.33914 0.03696 0.29111 1.00000
H12 H 0.01095 0.92617 0.31898 1.00000
N1 N 0.24551 0.77032 0.67162 1.00000
N2 N 0.86211 0.62038 0.08999 1.00000
N3 N 0.74178 0.13543 0.87724 1.00000
N4 N 0.38000 0.48220 0.36728 1.00000
N5 N 0.91186 0.60795 0.25554 1.00000
N6 N 0.77144 0.09901 0.70019 1.00000
N7 N 0.25257 0.94943 0.70182 1.00000
N8 N 0.38293 0.36135 0.25012 1.00000
N9 N 0.61632 0.03719 0.97896 1.00000
N10 N 0.08194 0.69295 0.61714 1.00000
N11 N 0.99140 0.49311 0.98180 1.00000
N12 N 0.56024 0.48834 0.47670 1.00000
