K2RbI5
Alexandria ALEXAlex-ID: agm006016300 · 空间群: Cmcm (#63)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C5_1220_spg63
RbI3 KI
2023-09-08 15:42:42
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006016300).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm006016300
data_agm006016300
_cell_length_a 6.88515
_cell_length_b 5.81890
_cell_length_c 25.04612
_cell_angle_alpha 90.00000
_cell_angle_beta 89.99999
_cell_angle_gamma 126.27201
_cell_volume 808.99707
_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 0.74812 0.49624 0.39411 1.00000
K2 K 0.74812 0.49624 0.10589 1.00000
K3 K 0.25188 0.50376 0.60589 1.00000
K4 K 0.25188 0.50376 0.89411 1.00000
Rb1 Rb 0.65655 0.31310 0.75000 1.00000
Rb2 Rb 0.34345 0.68690 0.25000 1.00000
I1 I 0.87482 0.74964 0.87386 1.00000
I2 I 0.87482 0.74964 0.62614 1.00000
I3 I 0.38249 0.76498 0.46211 1.00000
I4 I 0.38249 0.76498 0.03789 1.00000
I5 I 0.73163 0.46327 0.25000 1.00000
I6 I 0.26837 0.53673 0.75000 1.00000
I7 I 0.61751 0.23502 0.53789 1.00000
I8 I 0.61751 0.23502 0.96211 1.00000
I9 I 0.12518 0.25036 0.12614 1.00000
I10 I 0.12518 0.25036 0.37386 1.00000
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