K2CuPbI5
Alexandria ALEXAlex-ID: agm005158249 · 空间群: Cmc2_1 (#36)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_217_spg36
Cu3I4 K2PbI4 Cu
2023-01-24 16:08:09.729588
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005158249).
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 agm005158249
data_agm005158249
_cell_length_a 4.62149
_cell_length_b 10.70378
_cell_length_c 15.11422
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 102.46723
_cell_volume 730.03121
_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 0.88535 0.77071 0.84141 1.00000
K2 K 0.11397 0.22794 0.69003 1.00000
K3 K 0.11465 0.22929 0.34141 1.00000
K4 K 0.88603 0.77206 0.19003 1.00000
Cu1 Cu 0.55866 0.11732 0.91968 1.00000
Cu2 Cu 0.44134 0.88268 0.41968 1.00000
Pb1 Pb 0.80457 0.60914 0.52914 1.00000
Pb2 Pb 0.19543 0.39086 0.02914 1.00000
I1 I 0.34805 0.69610 0.01524 1.00000
I2 I 0.68834 0.37668 0.87473 1.00000
I3 I 0.50008 0.00015 0.76717 1.00000
I4 I 0.29632 0.59265 0.68034 1.00000
I5 I 0.96118 0.92236 0.50622 1.00000
I6 I 0.65195 0.30390 0.51524 1.00000
I7 I 0.31166 0.62332 0.37473 1.00000
I8 I 0.49992 0.99985 0.26717 1.00000
I9 I 0.70368 0.40735 0.18034 1.00000
I10 I 0.03882 0.07764 0.00622 1.00000
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