K4I3N2
Alexandria ALEXAlex-ID: agm005650070 · 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
A2B3C4_350_spg15
K KI KN3
2023-06-28 00:07:52.192694
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005650070).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005650070
data_agm005650070
_cell_length_a 9.07964
_cell_length_b 9.43907
_cell_length_c 9.52214
_cell_angle_alpha 119.71155
_cell_angle_beta 91.32927
_cell_angle_gamma 90.00026
_cell_volume 708.53815
_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 0.47608 0.71285 0.88158 1.00000
K2 K 0.02392 0.83127 0.11842 1.00000
K3 K 0.52392 0.28715 0.11842 1.00000
K4 K 0.97608 0.16873 0.88158 1.00000
K5 K 0.81123 0.66345 0.43487 1.00000
K6 K 0.68877 0.22858 0.56513 1.00000
K7 K 0.18877 0.33655 0.56513 1.00000
K8 K 0.31123 0.77142 0.43487 1.00000
I1 I 0.10530 0.75599 0.73333 1.00000
I2 I 0.39470 0.02266 0.26666 1.00000
I3 I 0.89470 0.24401 0.26667 1.00000
I4 I 0.60530 0.97734 0.73334 1.00000
I5 I 0.75000 0.52660 1.00000 1.00000
I6 I 0.25000 0.47340 0.00000 1.00000
N1 N 0.48970 0.52139 0.45162 1.00000
N2 N 0.01030 0.06977 0.54838 1.00000
N3 N 0.51030 0.47861 0.54838 1.00000
N4 N 0.98970 0.93023 0.45162 1.00000
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