K2ZnN4
Alexandria ALEXAlex-ID: agm005257828 · 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
AB2C4_241_spg12
KZn13 K KN3
2023-05-06 20:09:48.693459
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005257828).
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 agm005257828
data_agm005257828
_cell_length_a 7.16030
_cell_length_b 6.59926
_cell_length_c 8.11252
_cell_angle_alpha 68.47857
_cell_angle_beta 62.91769
_cell_angle_gamma 65.68563
_cell_volume 303.33503
_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 0.45510 0.64112 0.73189 1.00000
K2 K 0.54490 0.35888 0.26811 1.00000
K3 K 0.19773 0.01102 0.25241 1.00000
K4 K 0.80227 0.98898 0.74759 1.00000
Zn1 Zn 0.12794 0.31774 0.72582 1.00000
Zn2 Zn 0.87206 0.68226 0.27418 1.00000
N1 N 0.22458 0.10269 0.57182 1.00000
N2 N 0.77542 0.89731 0.42818 1.00000
N3 N 0.17593 0.60749 0.56528 1.00000
N4 N 0.82407 0.39251 0.43472 1.00000
N5 N 0.33118 0.20926 0.85782 1.00000
N6 N 0.66882 0.79074 0.14218 1.00000
N7 N 0.82353 0.35252 0.88330 1.00000
N8 N 0.17647 0.64748 0.11670 1.00000
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