K3Sn9Pd2
Alexandria ALEXAlex-ID: agm003358932 · 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_128_spg71
Sn2Pd K4Sn9 SnPd
2022-02-04 16:03:27.937742
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003358932).
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 agm003358932
data_agm003358932
_cell_length_a 4.67558
_cell_length_b 9.51593
_cell_length_c 9.51593
_cell_angle_alpha 81.75017
_cell_angle_beta 75.77851
_cell_angle_gamma 75.77851
_cell_volume 396.27394
_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 0.69557 0.30443 0.30443 1.00000
K3 K 0.30443 0.69557 0.69557 1.00000
Sn1 Sn 0.00000 0.50000 0.50000 1.00000
Sn2 Sn 0.65305 0.98633 0.70757 1.00000
Sn3 Sn 0.34695 0.01367 0.29243 1.00000
Sn4 Sn 0.65305 0.70757 0.98633 1.00000
Sn5 Sn 0.34695 0.29243 0.01367 1.00000
Sn6 Sn 0.87344 0.83549 0.41764 1.00000
Sn7 Sn 0.12656 0.16451 0.58236 1.00000
Sn8 Sn 0.87344 0.41764 0.83549 1.00000
Sn9 Sn 0.12656 0.58236 0.16451 1.00000
Pd1 Pd 0.50000 0.28982 0.71018 1.00000
Pd2 Pd 0.50000 0.71018 0.28982 1.00000
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