PaSnAuN
Alexandria ALEXAlex-ID: agm005203446 · 空间群: P4/nmm (#129)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD_1525_spg129
Pa3SnN4 PaAuN Sn2Au PaSn3
2022-08-07 14:59:53.407269
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005203446).
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
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# CIF generated by HEAS from Alexandria entry agm005203446
data_agm005203446
_cell_length_a 4.00704
_cell_length_b 4.00704
_cell_length_c 10.03698
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 161.15720
_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
Pa1 Pa 0.00000 0.50000 0.88656 1.00000
Pa2 Pa 0.50000 0.00000 0.11344 1.00000
Sn1 Sn 0.50000 0.00000 0.70461 1.00000
Sn2 Sn 0.00000 0.50000 0.29539 1.00000
Au1 Au 0.00000 0.00000 0.50000 1.00000
Au2 Au 0.50000 0.50000 0.50000 1.00000
N1 N 0.50000 0.50000 0.00000 1.00000
N2 N 0.00000 0.00000 0.00000 1.00000
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