KPI3
Alexandria ALEXAlex-ID: agm005756319 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_8694_spg2
PI2 KI
2023-07-08 07:11:02.936878
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005756319).
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 agm005756319
data_agm005756319
_cell_length_a 6.22040
_cell_length_b 7.06164
_cell_length_c 11.70647
_cell_angle_alpha 73.75168
_cell_angle_beta 78.12250
_cell_angle_gamma 88.39802
_cell_volume 482.87188
_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 0.78667 0.48850 0.29343 1.00000
K2 K 0.31650 0.03750 0.17000 1.00000
P1 P 0.19524 0.36946 0.69197 1.00000
P2 P 0.90792 0.15644 0.77157 1.00000
I1 I 0.34257 0.55075 0.14172 1.00000
I2 I 0.70681 0.35280 0.90644 1.00000
I3 I 0.09874 0.90915 0.91422 1.00000
I4 I 0.00441 0.61686 0.54937 1.00000
I5 I 0.76074 0.97523 0.32175 1.00000
I6 I 0.39645 0.17310 0.55714 1.00000
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