H2Pb2I3
Alexandria ALEXAlex-ID: agm005555432 · 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
A2B2C3_647_spg2
H6Pb PbI2 Pb
2023-06-12 03:22:04.937100
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005555432).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005555432
data_agm005555432
_cell_length_a 4.60150
_cell_length_b 8.99866
_cell_length_c 7.32780
_cell_angle_alpha 107.01488
_cell_angle_beta 89.95725
_cell_angle_gamma 75.22991
_cell_volume 279.62306
_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
H1 H 0.01836 0.96373 0.45141 1.00000
H2 H 0.98164 0.03627 0.54859 1.00000
Pb1 Pb 0.88213 0.23611 0.88086 1.00000
Pb2 Pb 0.11787 0.76389 0.11914 1.00000
I1 I 0.50000 0.00000 0.00000 1.00000
I2 I 0.70683 0.58411 0.26977 1.00000
I3 I 0.29317 0.41589 0.73023 1.00000
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