SbPb6Se3S2
Alexandria ALEXAlex-ID: agm004635661 · 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
AB2C3D6_175_spg12
PbS PbSe Sb Pb
2022-06-29 22:06:05.850888
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004635661).
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 agm004635661
data_agm004635661
_cell_length_a 7.58019
_cell_length_b 7.58019
_cell_length_c 7.51038
_cell_angle_alpha 99.36882
_cell_angle_beta 99.36882
_cell_angle_gamma 120.38504
_cell_volume 351.73876
_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
Sb1 Sb 0.00000 0.00000 0.00000 1.00000
Pb1 Pb 0.92065 0.57415 0.75683 1.00000
Pb2 Pb 0.73972 0.73972 0.24934 1.00000
Pb3 Pb 0.07935 0.42585 0.24317 1.00000
Pb4 Pb 0.57415 0.92065 0.75683 1.00000
Pb5 Pb 0.26028 0.26028 0.75066 1.00000
Pb6 Pb 0.42585 0.07935 0.24317 1.00000
Se1 Se 0.15914 0.84086 0.50000 1.00000
Se2 Se 0.84086 0.15914 0.50000 1.00000
Se3 Se 0.50000 0.50000 0.50000 1.00000
S1 S 0.33108 0.66892 0.00000 1.00000
S2 S 0.66892 0.33108 0.00000 1.00000
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