Pb(S2I)2
Alexandria ALEXAlex-ID: agm096547341 · 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
AB2C4_1181_spg10
Pb(S3I)2 PbI2
2025-04-11 13:46:35
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm096547341).
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 agm096547341
data_agm096547341
_cell_length_a 6.03304
_cell_length_b 5.48284
_cell_length_c 8.73355
_cell_angle_alpha 91.51063
_cell_angle_beta 105.79750
_cell_angle_gamma 90.66580
_cell_volume 277.82857
_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 0.22447 0.65358 0.20911 1.00000
S1 S 0.27304 0.38350 0.57773 1.00000
S2 S 0.75289 0.34157 0.33004 1.00000
S3 S 0.93685 0.38147 0.56909 1.00000
S4 S 0.77139 0.66595 0.22431 1.00000
I1 I 0.13290 0.12600 0.01435 1.00000
I2 I 0.40847 0.94793 0.57538 1.00000
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