K5(CuI6)2
Alexandria ALEXAlex-ID: agm005647477 · 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
A2B5C12_408_spg12
KI3 Cu3I4 KI
2023-06-26 00:29:26.382027
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005647477).
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 agm005647477
data_agm005647477
_cell_length_a 9.57816
_cell_length_b 9.97366
_cell_length_c 12.78327
_cell_angle_alpha 125.97940
_cell_angle_beta 112.00186
_cell_angle_gamma 89.99999
_cell_volume 875.93193
_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 0.70579 0.55658 0.41157 1.00000
K2 K 0.69046 0.02174 0.38093 1.00000
K3 K 0.00000 0.50000 0.00000 1.00000
K4 K 0.30954 0.97826 0.61907 1.00000
K5 K 0.29421 0.44342 0.58843 1.00000
Cu1 Cu 0.35929 0.00000 1.00000 1.00000
Cu2 Cu 0.64071 1.00000 0.00000 1.00000
I1 I 0.14648 0.96759 0.29297 1.00000
I2 I 0.88726 0.18590 0.25402 1.00000
I3 I 0.36676 0.18590 0.25402 1.00000
I4 I 0.91262 0.70848 0.29642 1.00000
I5 I 0.38380 0.70848 0.29642 1.00000
I6 I 0.51271 0.24500 0.02542 1.00000
I7 I 0.48729 0.75500 0.97458 1.00000
I8 I 0.08738 0.29152 0.70358 1.00000
I9 I 0.61620 0.29152 0.70358 1.00000
I10 I 0.11274 0.81410 0.74598 1.00000
I11 I 0.63324 0.81410 0.74598 1.00000
I12 I 0.85352 0.03241 0.70703 1.00000
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