K3(NbN2)2
Alexandria ALEXAlex-ID: agm005651325 · 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_591_spg15
KNbN2 K
2023-06-27 20:13:58.115340
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005651325).
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 agm005651325
data_agm005651325
_cell_length_a 6.49046
_cell_length_b 7.61104
_cell_length_c 7.61104
_cell_angle_alpha 82.93247
_cell_angle_beta 90.82382
_cell_angle_gamma 90.82383
_cell_volume 373.05324
_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 0.95208 0.09466 0.70004 1.00000
K2 K 0.54792 0.29996 0.90534 1.00000
K3 K 0.04792 0.90534 0.29996 1.00000
K4 K 0.45208 0.70004 0.09466 1.00000
K5 K 0.25000 0.45150 0.54850 1.00000
K6 K 0.75000 0.54850 0.45150 1.00000
Nb1 Nb 0.46326 0.86806 0.65238 1.00000
Nb2 Nb 0.03674 0.34762 0.13194 1.00000
Nb3 Nb 0.53674 0.13194 0.34762 1.00000
Nb4 Nb 0.96326 0.65238 0.86806 1.00000
N1 N 0.50432 0.13583 0.60603 1.00000
N2 N 0.99568 0.39397 0.86417 1.00000
N3 N 0.49568 0.86417 0.39397 1.00000
N4 N 0.00432 0.60603 0.13583 1.00000
N5 N 0.18557 0.77847 0.72650 1.00000
N6 N 0.31443 0.27350 0.22153 1.00000
N7 N 0.81443 0.22153 0.27350 1.00000
N8 N 0.68557 0.72650 0.77847 1.00000
获取直接链接