SnPb5Se6
Alexandria ALEXAlex-ID: agm034897787 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB5C6_53_spg71
PbSe SnSe
2024-10-15 18:01:00.642183
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034897787).
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 agm034897787
data_agm034897787
_cell_length_a 9.77575
_cell_length_b 9.77575
_cell_length_c 8.74395
_cell_angle_alpha 77.08329
_cell_angle_beta 77.08329
_cell_angle_gamma 25.84028
_cell_volume 354.50820
_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
Sn1 Sn 0.50000 0.50000 0.50000 1.00000
Pb1 Pb 0.50000 0.50000 0.00000 1.00000
Pb2 Pb 0.83303 0.83303 0.33404 1.00000
Pb3 Pb 0.16697 0.16697 0.66596 1.00000
Pb4 Pb 0.83399 0.83399 0.83272 1.00000
Pb5 Pb 0.16601 0.16601 0.16728 1.00000
Se1 Se 0.33587 0.33587 0.58218 1.00000
Se2 Se 0.66646 0.66646 0.91645 1.00000
Se3 Se 0.66413 0.66413 0.41782 1.00000
Se4 Se 0.99954 0.99954 0.25569 1.00000
Se5 Se 0.00046 0.00046 0.74431 1.00000
Se6 Se 0.33354 0.33354 0.08355 1.00000
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