HPbI
Alexandria ALEXAlex-ID: agm005703140 · 空间群: P2_1/m (#11)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC_10034_spg11
H6Pb PbI2 Pb
2023-06-17 16:48:34.029369
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005703140).
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 agm005703140
data_agm005703140
_cell_length_a 4.37903
_cell_length_b 6.46534
_cell_length_c 6.50973
_cell_angle_alpha 70.97193
_cell_angle_beta 89.93225
_cell_angle_gamma 90.22408
_cell_volume 174.23035
_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 0.37235 0.91593 0.33240 1.00000
H2 H 0.87287 0.80461 0.55494 1.00000
Pb1 Pb 0.87506 0.99978 0.21168 1.00000
Pb2 Pb 0.37017 0.72076 0.67568 1.00000
I1 I 0.37452 0.16974 0.74916 1.00000
I2 I 0.87072 0.55080 0.13820 1.00000
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