Li3Zn2Sn3
Alexandria ALEXAlex-ID: agm005580098 · 空间群: Cmcm (#63)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C3_272_spg63
LiZn3 Li2ZnSn2 Li3(ZnSn2)2
2023-06-06 00:40:06.906989
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005580098).
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 agm005580098
data_agm005580098
_cell_length_a 4.60799
_cell_length_b 4.82562
_cell_length_c 17.31017
_cell_angle_alpha 90.00000
_cell_angle_beta 89.99998
_cell_angle_gamma 118.51906
_cell_volume 338.20979
_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
Li1 Li 0.99733 0.99467 0.33428 1.00000
Li2 Li 0.00267 0.00533 0.83428 1.00000
Li3 Li 0.99733 0.99467 0.16572 1.00000
Li4 Li 0.00267 0.00533 0.66572 1.00000
Li5 Li 0.68950 0.37899 0.25000 1.00000
Li6 Li 0.31050 0.62101 0.75000 1.00000
Zn1 Zn 0.71534 0.43069 0.90508 1.00000
Zn2 Zn 0.28466 0.56931 0.40508 1.00000
Zn3 Zn 0.71534 0.43069 0.59492 1.00000
Zn4 Zn 0.28466 0.56931 0.09492 1.00000
Sn1 Sn 0.61319 0.22638 0.43265 1.00000
Sn2 Sn 0.38681 0.77362 0.93265 1.00000
Sn3 Sn 0.61319 0.22638 0.06735 1.00000
Sn4 Sn 0.38681 0.77362 0.56735 1.00000
Sn5 Sn 0.36608 0.73216 0.25000 1.00000
Sn6 Sn 0.63392 0.26784 0.75000 1.00000
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