AcY2SnN4
Alexandria ALEXAlex-ID: agm004776597 · 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
ABC2D4_403_spg63
AcN2 YN Sn
2022-07-18 13:24:51.573036
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004776597).
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 agm004776597
data_agm004776597
_cell_length_a 3.67592
_cell_length_b 6.30521
_cell_length_c 12.08656
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 106.94770
_cell_volume 267.96946
_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
Ac1 Ac 0.10590 0.21181 0.75000 1.00000
Ac2 Ac 0.89410 0.78819 0.25000 1.00000
Y1 Y 0.37131 0.74263 0.53806 1.00000
Y2 Y 0.62869 0.25737 0.03806 1.00000
Y3 Y 0.62869 0.25737 0.46194 1.00000
Y4 Y 0.37131 0.74263 0.96194 1.00000
Sn1 Sn 0.84304 0.68608 0.75000 1.00000
Sn2 Sn 0.15696 0.31392 0.25000 1.00000
N1 N 0.26925 0.53850 0.11868 1.00000
N2 N 0.73075 0.46150 0.61868 1.00000
N3 N 0.73075 0.46150 0.88132 1.00000
N4 N 0.26925 0.53850 0.38132 1.00000
N5 N 0.00000 0.00000 0.50000 1.00000
N6 N 0.00000 0.00000 0.00000 1.00000
N7 N 0.43351 0.86701 0.75000 1.00000
N8 N 0.56649 0.13299 0.25000 1.00000
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