K2PaGeN4
Alexandria ALEXAlex-ID: agm004852218 · 空间群: Pmmn (#59)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D4_361_spg59
KPaN2 KN3 Pa7N12 KGe
2022-07-18 07:14:47.928091
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004852218).
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 agm004852218
data_agm004852218
_cell_length_a 6.33225
_cell_length_b 6.90668
_cell_length_c 7.06385
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00003
_cell_volume 308.93566
_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 0.50009 0.27731 0.24382 1.00000
K2 K 0.50009 0.27731 0.75618 1.00000
K3 K 0.00009 0.72269 0.74382 1.00000
K4 K 0.00009 0.72269 0.25618 1.00000
Pa1 Pa 0.99997 0.18389 0.50000 1.00000
Pa2 Pa 0.49997 0.81611 0.00000 1.00000
Ge1 Ge 0.49998 0.83496 0.50000 1.00000
Ge2 Ge 0.99998 0.16504 0.00000 1.00000
N1 N 0.23932 0.00312 0.00000 1.00000
N2 N 0.73932 0.99688 0.50000 1.00000
N3 N 0.26104 0.99741 0.50000 1.00000
N4 N 0.76104 0.00260 0.00000 1.00000
N5 N 0.49973 0.68655 0.72469 1.00000
N6 N 0.99973 0.31345 0.22469 1.00000
N7 N 0.99973 0.31345 0.77531 1.00000
N8 N 0.49973 0.68655 0.27531 1.00000
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