Pb4Se2I5
Alexandria ALEXAlex-ID: agm005681708 · 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
A2B4C5_689_spg12
PbSe Se PbI2
2023-06-24 08:26:49.781689
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005681708).
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 agm005681708
data_agm005681708
_cell_length_a 4.58017
_cell_length_b 11.55504
_cell_length_c 9.95832
_cell_angle_alpha 99.52538
_cell_angle_beta 103.32065
_cell_angle_gamma 90.00728
_cell_volume 505.38178
_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 0.64640 0.56559 0.29112 1.00000
Pb2 Pb 0.99782 0.77623 0.99849 1.00000
Pb3 Pb 0.35360 0.43441 0.70888 1.00000
Pb4 Pb 0.00218 0.22377 0.00151 1.00000
Se1 Se 0.49346 0.61907 0.98924 1.00000
Se2 Se 0.50654 0.38093 0.01076 1.00000
I1 I 0.16356 0.77669 0.32666 1.00000
I2 I 0.83644 0.22331 0.67334 1.00000
I3 I 0.17797 0.37147 0.35452 1.00000
I4 I 0.50000 0.00000 0.00000 1.00000
I5 I 0.82203 0.62853 0.64548 1.00000
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