K(AsI3)2
Alexandria ALEXAlex-ID: agm003496648 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_747_spg15
AsI3 As KI
2022-02-27 21:12:43.764667
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003496648).
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 agm003496648
data_agm003496648
_cell_length_a 11.71134
_cell_length_b 10.15344
_cell_length_c 10.15344
_cell_angle_alpha 83.77950
_cell_angle_beta 64.91231
_cell_angle_gamma 64.91231
_cell_volume 986.53114
_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 0.25000 0.08198 0.91802 1.00000
K2 K 0.75000 0.91802 0.08198 1.00000
As1 As 0.28754 0.58052 0.67229 1.00000
As2 As 0.21246 0.32771 0.41948 1.00000
As3 As 0.71246 0.41948 0.32771 1.00000
As4 As 0.78754 0.67229 0.58052 1.00000
I1 I 0.54066 0.64086 0.59048 1.00000
I2 I 0.95934 0.40952 0.35914 1.00000
I3 I 0.45934 0.35914 0.40952 1.00000
I4 I 0.04066 0.59048 0.64086 1.00000
I5 I 0.82928 0.86855 0.40055 1.00000
I6 I 0.67072 0.59945 0.13145 1.00000
I7 I 0.17072 0.13145 0.59945 1.00000
I8 I 0.32928 0.40055 0.86855 1.00000
I9 I 0.11715 0.83362 0.86294 1.00000
I10 I 0.38285 0.13706 0.16638 1.00000
I11 I 0.88285 0.16638 0.13706 1.00000
I12 I 0.61715 0.86294 0.83362 1.00000
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