KIn(PbI4)2
Alexandria ALEXAlex-ID: agm004915519 · 空间群: P2/m (#10)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_356_spg65
KInI4 PbI2
2023-01-01 22:25:49.154712
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004915519).
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 agm004915519
data_agm004915519
_cell_length_a 7.71046
_cell_length_b 7.30622
_cell_length_c 9.69073
_cell_angle_alpha 89.92146
_cell_angle_beta 89.98684
_cell_angle_gamma 88.42563
_cell_volume 545.71346
_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 0.00000 0.00000 0.50000 1.00000
In1 In 0.00000 0.00000 0.00000 1.00000
Pb1 Pb 0.50030 0.49983 0.75579 1.00000
Pb2 Pb 0.49970 0.50017 0.24421 1.00000
I1 I 0.14683 0.75828 0.21631 1.00000
I2 I 0.67261 0.77025 0.99965 1.00000
I3 I 0.85219 0.24074 0.21583 1.00000
I4 I 0.85317 0.24172 0.78369 1.00000
I5 I 0.32739 0.22975 0.00035 1.00000
I6 I 0.14781 0.75926 0.78417 1.00000
I7 I 0.64132 0.72685 0.49979 1.00000
I8 I 0.35868 0.27315 0.50021 1.00000
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