K3Ag2Sn9
Alexandria ALEXAlex-ID: agm003358905 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C9_134_spg71
K4Sn9 K4Sn23 KAgSn3
2022-02-04 16:05:07.281829
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003358905).
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 agm003358905
data_agm003358905
_cell_length_a 4.79709
_cell_length_b 9.62020
_cell_length_c 9.62020
_cell_angle_alpha 80.32817
_cell_angle_beta 75.56250
_cell_angle_gamma 75.56250
_cell_volume 413.70408
_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
K1 K 0.00000 0.00000 0.00000 1.00000
K2 K 0.72905 0.27095 0.27095 1.00000
K3 K 0.27095 0.72905 0.72905 1.00000
Ag1 Ag 0.50000 0.36811 0.63189 1.00000
Ag2 Ag 0.50000 0.63189 0.36811 1.00000
Sn1 Sn 0.00000 0.50000 0.50000 1.00000
Sn2 Sn 0.61807 0.04473 0.71912 1.00000
Sn3 Sn 0.38193 0.95527 0.28088 1.00000
Sn4 Sn 0.61807 0.71912 0.04473 1.00000
Sn5 Sn 0.38193 0.28088 0.95527 1.00000
Sn6 Sn 0.84768 0.85051 0.45412 1.00000
Sn7 Sn 0.15232 0.14949 0.54588 1.00000
Sn8 Sn 0.84768 0.45412 0.85051 1.00000
Sn9 Sn 0.15232 0.54588 0.14949 1.00000
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