BeICl
Alexandria ALEXAlex-ID: agm080310920 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC_263_spg148
BeI2 BeCl2
2025-02-04 10:30:17
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm080310920).
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 agm080310920
data_agm080310920
_cell_length_a 7.77970
_cell_length_b 9.83427
_cell_length_c 9.99502
_cell_angle_alpha 113.46798
_cell_angle_beta 105.99774
_cell_angle_gamma 103.78571
_cell_volume 619.52838
_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 0.16087 0.60138 0.63096 1.00000
Be2 Be 0.83913 0.39862 0.36904 1.00000
Be3 Be 0.47221 0.63483 0.03213 1.00000
Be4 Be 0.52779 0.36517 0.96787 1.00000
Be5 Be 0.43863 0.96595 0.59789 1.00000
Be6 Be 0.56137 0.03405 0.40211 1.00000
I1 I 0.81915 0.33848 0.10279 1.00000
I2 I 0.18085 0.66152 0.89721 1.00000
I3 I 0.27893 0.10340 0.75085 1.00000
I4 I 0.72107 0.89660 0.24915 1.00000
I5 I 0.52942 0.25440 0.35732 1.00000
I6 I 0.47058 0.74560 0.64268 1.00000
Cl1 Cl 0.29535 0.88803 0.35922 1.00000
Cl2 Cl 0.70465 0.11197 0.64078 1.00000
Cl3 Cl 0.06663 0.35869 0.48098 1.00000
Cl4 Cl 0.93337 0.64131 0.51902 1.00000
Cl5 Cl 0.59250 0.52410 0.88740 1.00000
Cl6 Cl 0.40750 0.47590 0.11260 1.00000
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