Ba2BeSi
Alexandria ALEXAlex-ID: agm002801424 · 空间群: I-42d (#122)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_234_spg122
Ba2Si Be
2016-03-16 22:04:17
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002801424).
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 agm002801424
data_agm002801424
_cell_length_a 5.96699
_cell_length_b 5.96699
_cell_length_c 10.46035
_cell_angle_alpha 73.42803
_cell_angle_beta 73.42803
_cell_angle_gamma 90.00000
_cell_volume 340.79865
_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 0.50000 0.50000 0.00000 1.00000
Be2 Be 0.25000 0.75000 0.50000 1.00000
Si1 Si 0.00000 0.00000 0.00000 1.00000
Si2 Si 0.75000 0.25000 0.50000 1.00000
Ba1 Ba 0.62433 0.12500 0.25000 1.00000
Ba2 Ba 0.12567 0.62500 0.25000 1.00000
Ba3 Ba 0.37500 0.37567 0.75000 1.00000
Ba4 Ba 0.87500 0.87433 0.75000 1.00000
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