Ba2LiSn6
Alexandria ALEXAlex-ID: agm005665336 · 空间群: P-3m1 (#164)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_687_spg164
BaSn5 LiSn BaSn2
2023-07-08 14:25:52.667293
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005665336).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005665336
data_agm005665336
_cell_length_a 6.46370
_cell_length_b 6.96772
_cell_length_c 6.96830
_cell_angle_alpha 119.99722
_cell_angle_beta 89.99924
_cell_angle_gamma 89.99999
_cell_volume 271.79462
_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 0.83932 0.66664 0.33329 1.00000
Ba2 Ba 0.16068 0.33336 0.66671 1.00000
Li1 Li 0.00000 0.00000 0.00000 1.00000
Sn1 Sn 0.33165 0.35333 0.17668 1.00000
Sn2 Sn 0.33163 0.82324 0.64648 1.00000
Sn3 Sn 0.33165 0.82335 0.17668 1.00000
Sn4 Sn 0.66835 0.64667 0.82332 1.00000
Sn5 Sn 0.66837 0.17676 0.35352 1.00000
Sn6 Sn 0.66835 0.17665 0.82332 1.00000
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