NpSn3PbSe6
Alexandria ALEXAlex-ID: agm071388674 · 空间群: P4_332 (#212)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3D6_159_spg212
NpSe2 SnSe PbSe
2024-09-10 13:12:54.367068
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071388674).
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 agm071388674
data_agm071388674
_cell_length_a 12.03611
_cell_length_b 12.03611
_cell_length_c 12.03611
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1743.64730
_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
Np1 Np 0.62500 0.62500 0.62500 1.00000
Np2 Np 0.87500 0.37500 0.12500 1.00000
Np3 Np 0.37500 0.12500 0.87500 1.00000
Np4 Np 0.12500 0.87500 0.37500 1.00000
Sn1 Sn 0.62500 0.13298 0.11702 1.00000
Sn2 Sn 0.87500 0.86702 0.61702 1.00000
Sn3 Sn 0.37500 0.63298 0.38298 1.00000
Sn4 Sn 0.12500 0.36702 0.88298 1.00000
Sn5 Sn 0.11702 0.62500 0.13298 1.00000
Sn6 Sn 0.61702 0.87500 0.86702 1.00000
Sn7 Sn 0.38298 0.37500 0.63298 1.00000
Sn8 Sn 0.88298 0.12500 0.36702 1.00000
Sn9 Sn 0.13298 0.11702 0.62500 1.00000
Sn10 Sn 0.86702 0.61702 0.87500 1.00000
Sn11 Sn 0.63298 0.38298 0.37500 1.00000
Sn12 Sn 0.36702 0.88298 0.12500 1.00000
Pb1 Pb 0.12500 0.12500 0.12500 1.00000
Pb2 Pb 0.37500 0.87500 0.62500 1.00000
Pb3 Pb 0.87500 0.62500 0.37500 1.00000
Pb4 Pb 0.62500 0.37500 0.87500 1.00000
Se1 Se 0.38829 0.88731 0.87672 1.00000
Se2 Se 0.11171 0.11269 0.37672 1.00000
Se3 Se 0.61171 0.38731 0.62328 1.00000
Se4 Se 0.88829 0.61269 0.12328 1.00000
Se5 Se 0.87672 0.38829 0.88731 1.00000
Se6 Se 0.37672 0.11171 0.11269 1.00000
Se7 Se 0.62328 0.61171 0.38731 1.00000
Se8 Se 0.12328 0.88829 0.61269 1.00000
Se9 Se 0.88731 0.87672 0.38829 1.00000
Se10 Se 0.11269 0.37672 0.11171 1.00000
Se11 Se 0.38731 0.62328 0.61171 1.00000
Se12 Se 0.61269 0.12328 0.88829 1.00000
Se13 Se 0.13731 0.13829 0.87328 1.00000
Se14 Se 0.36269 0.86171 0.37328 1.00000
Se15 Se 0.63731 0.36171 0.12672 1.00000
Se16 Se 0.86269 0.63829 0.62672 1.00000
Se17 Se 0.63829 0.62672 0.86269 1.00000
Se18 Se 0.36171 0.12672 0.63731 1.00000
Se19 Se 0.86171 0.37328 0.36269 1.00000
Se20 Se 0.13829 0.87328 0.13731 1.00000
Se21 Se 0.12672 0.63731 0.36171 1.00000
Se22 Se 0.62672 0.86269 0.63829 1.00000
Se23 Se 0.87328 0.13731 0.13829 1.00000
Se24 Se 0.37328 0.36269 0.86171 1.00000
