BeHCl
Alexandria ALEXAlex-ID: agm074290918 · 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_14707_spg1
BeH2 BeCl2
2025-01-20 23:20:00
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm074290918).
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 agm074290918
data_agm074290918
_cell_length_a 5.35607
_cell_length_b 5.40917
_cell_length_c 11.86973
_cell_angle_alpha 98.57203
_cell_angle_beta 99.49168
_cell_angle_gamma 99.16859
_cell_volume 329.37449
_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
Be1 Be 0.28479 0.15489 0.47419 1.00000
Be2 Be 0.28383 0.13455 0.11088 1.00000
Be3 Be 0.99926 0.75190 0.76013 1.00000
Be4 Be 0.19926 0.98274 0.92673 1.00000
Be5 Be 0.34038 0.61328 0.62639 1.00000
Be6 Be 0.24998 0.17541 0.29096 1.00000
H1 H 0.32665 0.99596 0.20567 1.00000
H2 H 0.15022 0.71750 0.86942 1.00000
H3 H 0.24744 0.36047 0.55666 1.00000
H4 H 0.10125 0.65086 0.66251 1.00000
H5 H 0.44562 0.25299 0.39642 1.00000
H6 H 0.06393 0.99614 0.02305 1.00000
Cl1 Cl 0.04899 0.13430 0.79199 1.00000
Cl2 Cl 0.47047 0.89084 0.54061 1.00000
Cl3 Cl 0.20584 0.45230 0.19816 1.00000
Cl4 Cl 0.95485 0.01491 0.35776 1.00000
Cl5 Cl 0.55600 0.14418 0.01307 1.00000
Cl6 Cl 0.62951 0.57679 0.75368 1.00000
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