BaLiSn
Alexandria ALEXAlex-ID: agm003604516 · 空间群: P-6m2 (#187)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC_1180_spg156
BaLi2Sn BaSn
2022-03-15 13:52:16.074786
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003604516).
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 agm003604516
data_agm003604516
_cell_length_a 4.95099
_cell_length_b 4.94931
_cell_length_c 11.56128
_cell_angle_alpha 90.00083
_cell_angle_beta 89.99539
_cell_angle_gamma 59.99271
_cell_volume 245.32481
_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 0.15482 0.56075 0.00952 1.00000
Ba2 Ba 0.15497 0.56068 0.56858 1.00000
Li1 Li 0.82163 0.22743 0.78898 1.00000
Li2 Li 0.48848 0.89397 0.28907 1.00000
Sn1 Sn 0.82127 0.22748 0.17221 1.00000
Sn2 Sn 0.82147 0.22748 0.40603 1.00000
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