BeAl3
Alexandria ALEXAlex-ID: agm006213541 · 空间群: Pmmn (#59)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3_1084_spg59
Al Be
2023-11-06 18:43:40.959782
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006213541).
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 agm006213541
data_agm006213541
_cell_length_a 4.79940
_cell_length_b 5.41352
_cell_length_c 13.54796
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 351.99864
_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 0.98290 0.25000 0.75000 1.00000
Be2 Be 0.66141 0.25000 0.41764 1.00000
Be3 Be 0.66141 0.25000 0.08236 1.00000
Be4 Be 0.01710 0.75000 0.25000 1.00000
Be5 Be 0.33859 0.75000 0.91764 1.00000
Be6 Be 0.33859 0.75000 0.58236 1.00000
Al1 Al 0.16714 0.99978 0.41683 1.00000
Al2 Al 0.16714 0.99978 0.08317 1.00000
Al3 Al 0.48987 0.00084 0.75000 1.00000
Al4 Al 0.51013 0.99916 0.25000 1.00000
Al5 Al 0.83286 0.00022 0.91683 1.00000
Al6 Al 0.83286 0.00022 0.58317 1.00000
Al7 Al 0.99507 0.25000 0.25000 1.00000
Al8 Al 0.33349 0.25000 0.91774 1.00000
Al9 Al 0.33349 0.25000 0.58226 1.00000
Al10 Al 0.16714 0.50022 0.41683 1.00000
Al11 Al 0.16714 0.50022 0.08317 1.00000
Al12 Al 0.48987 0.49916 0.75000 1.00000
Al13 Al 0.51013 0.50084 0.25000 1.00000
Al14 Al 0.83286 0.49978 0.91683 1.00000
Al15 Al 0.83286 0.49978 0.58317 1.00000
Al16 Al 0.00493 0.75000 0.75000 1.00000
Al17 Al 0.66651 0.75000 0.41774 1.00000
Al18 Al 0.66651 0.75000 0.08226 1.00000
