Pb4SI8
Alexandria ALEXAlex-ID: agm097465397 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C8_1382_spg1
Pb(S3I)2 PbI2
2025-06-19 17:25:33
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097465397).
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 agm097465397
data_agm097465397
_cell_length_a 4.29803
_cell_length_b 12.36717
_cell_length_c 13.46631
_cell_angle_alpha 62.37913
_cell_angle_beta 81.22870
_cell_angle_gamma 92.96596
_cell_volume 620.64428
_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
Pb1 Pb 0.77840 0.95200 0.00917 1.00000
Pb2 Pb 0.18979 0.48707 0.11827 1.00000
Pb3 Pb 0.56076 0.48067 0.54091 1.00000
Pb4 Pb 0.08559 0.81455 0.56892 1.00000
S1 S 0.35279 0.06839 0.88820 1.00000
I1 I 0.69478 0.08011 0.20000 1.00000
I2 I 0.79998 0.69307 0.96595 1.00000
I3 I 0.47941 0.58653 0.71952 1.00000
I4 I 0.97185 0.29474 0.67348 1.00000
I5 I 0.68051 0.80983 0.36305 1.00000
I6 I 0.58934 0.41576 0.32476 1.00000
I7 I 0.72113 0.33781 0.03011 1.00000
I8 I 0.59566 0.97949 0.59766 1.00000
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