Ba3Li2Al
Alexandria ALEXAlex-ID: agm034315238 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_1909_spg14
Li2Al Ba
2025-04-14 03:12:37
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034315238).
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 agm034315238
data_agm034315238
_cell_length_a 5.20462
_cell_length_b 14.24691
_cell_length_c 13.78168
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1021.90816
_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
Ba1 Ba 0.75000 0.95131 0.87194 1.00000
Ba2 Ba 0.25000 0.04869 0.12806 1.00000
Ba3 Ba 0.25000 0.54869 0.37194 1.00000
Ba4 Ba 0.75000 0.45131 0.62806 1.00000
Ba5 Ba 0.75000 0.76922 0.20858 1.00000
Ba6 Ba 0.25000 0.23078 0.79142 1.00000
Ba7 Ba 0.25000 0.73078 0.70858 1.00000
Ba8 Ba 0.75000 0.26922 0.29142 1.00000
Ba9 Ba 0.75000 0.61759 0.94575 1.00000
Ba10 Ba 0.25000 0.38241 0.05425 1.00000
Ba11 Ba 0.25000 0.88241 0.44575 1.00000
Ba12 Ba 0.75000 0.11759 0.55425 1.00000
Li1 Li 0.75000 0.52859 0.17890 1.00000
Li2 Li 0.25000 0.47141 0.82110 1.00000
Li3 Li 0.25000 0.97141 0.67890 1.00000
Li4 Li 0.75000 0.02859 0.32110 1.00000
Li5 Li 0.75000 0.71130 0.51462 1.00000
Li6 Li 0.25000 0.28870 0.48538 1.00000
Li7 Li 0.25000 0.78870 0.01462 1.00000
Li8 Li 0.75000 0.21130 0.98538 1.00000
Al1 Al 0.75000 0.88286 0.63185 1.00000
Al2 Al 0.25000 0.11714 0.36815 1.00000
Al3 Al 0.25000 0.61714 0.13185 1.00000
Al4 Al 0.75000 0.38286 0.86815 1.00000
