K5PbI8
Alexandria ALEXAlex-ID: agm006108564 · 空间群: I-4 (#82)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB5C8_86_spg82
KI3 K6PbI8 K2PbI4
2023-08-11 03:43:45.166729
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006108564).
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 agm006108564
data_agm006108564
_cell_length_a 9.18830
_cell_length_b 9.18830
_cell_length_c 9.18830
_cell_angle_alpha 109.46291
_cell_angle_beta 109.48784
_cell_angle_gamma 109.46291
_cell_volume 597.14979
_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
K1 K 0.99013 0.36501 0.10861 1.00000
K2 K 0.89139 0.88152 0.25640 1.00000
K3 K 0.74360 0.63499 0.62512 1.00000
K4 K 0.50000 0.00000 0.50000 1.00000
K5 K 0.37488 0.11848 0.00987 1.00000
Pb1 Pb 0.25000 0.50000 0.75000 1.00000
I1 I 0.12523 0.73015 0.99986 1.00000
I2 I 0.00014 0.12537 0.73029 1.00000
I3 I 0.79592 0.28017 0.40046 1.00000
I4 I 0.59954 0.39546 0.87970 1.00000
I5 I 0.48425 0.60454 0.20408 1.00000
I6 I 0.60492 0.87463 0.87477 1.00000
I7 I 0.26971 0.26985 0.39508 1.00000
I8 I 0.12030 0.71983 0.51575 1.00000
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