KNaSn2
Alexandria ALEXAlex-ID: agm003617455 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_641_spg62
NaSn KSn
2022-04-14 16:22:29.083877
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003617455).
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 agm003617455
data_agm003617455
_cell_length_a 7.78471
_cell_length_b 8.40406
_cell_length_c 8.97905
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 587.43797
_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 0.75000 0.01422 0.33638 1.00000
K2 K 0.75000 0.51422 0.16362 1.00000
K3 K 0.25000 0.98578 0.66362 1.00000
K4 K 0.25000 0.48578 0.83638 1.00000
Na1 Na 0.75000 0.84268 0.80723 1.00000
Na2 Na 0.75000 0.34268 0.69277 1.00000
Na3 Na 0.25000 0.15732 0.19277 1.00000
Na4 Na 0.25000 0.65732 0.30723 1.00000
Sn1 Sn 0.93463 0.65978 0.53501 1.00000
Sn2 Sn 0.56537 0.15978 0.96499 1.00000
Sn3 Sn 0.43463 0.34022 0.46499 1.00000
Sn4 Sn 0.06537 0.84022 0.03501 1.00000
Sn5 Sn 0.06537 0.34022 0.46499 1.00000
Sn6 Sn 0.43463 0.84022 0.03501 1.00000
Sn7 Sn 0.56537 0.65978 0.53501 1.00000
Sn8 Sn 0.93463 0.15978 0.96499 1.00000
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