KBa(NbN2)3
Alexandria ALEXAlex-ID: agm071296441 · 空间群: P4_332 (#212)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3D6_159_spg212
Ba(NbN2)2 KNbN2
2024-08-07 04:26:43.953673
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071296441).
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 agm071296441
data_agm071296441
_cell_length_a 9.74071
_cell_length_b 9.74071
_cell_length_c 9.74071
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 924.21341
_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 0.12500 0.12500 0.12500 1.00000
K2 K 0.37500 0.87500 0.62500 1.00000
K3 K 0.87500 0.62500 0.37500 1.00000
K4 K 0.62500 0.37500 0.87500 1.00000
Ba1 Ba 0.62500 0.62500 0.62500 1.00000
Ba2 Ba 0.87500 0.37500 0.12500 1.00000
Ba3 Ba 0.37500 0.12500 0.87500 1.00000
Ba4 Ba 0.12500 0.87500 0.37500 1.00000
Nb1 Nb 0.12500 0.60875 0.64125 1.00000
Nb2 Nb 0.37500 0.39125 0.14125 1.00000
Nb3 Nb 0.87500 0.10875 0.85875 1.00000
Nb4 Nb 0.62500 0.89125 0.35875 1.00000
Nb5 Nb 0.64125 0.12500 0.60875 1.00000
Nb6 Nb 0.14125 0.37500 0.39125 1.00000
Nb7 Nb 0.85875 0.87500 0.10875 1.00000
Nb8 Nb 0.35875 0.62500 0.89125 1.00000
Nb9 Nb 0.60875 0.64125 0.12500 1.00000
Nb10 Nb 0.39125 0.14125 0.37500 1.00000
Nb11 Nb 0.10875 0.85875 0.87500 1.00000
Nb12 Nb 0.89125 0.35875 0.62500 1.00000
N1 N 0.66548 0.09633 0.79781 1.00000
N2 N 0.83452 0.90367 0.29781 1.00000
N3 N 0.33452 0.59633 0.70219 1.00000
N4 N 0.16548 0.40367 0.20219 1.00000
N5 N 0.79781 0.66548 0.09633 1.00000
N6 N 0.29781 0.83452 0.90367 1.00000
N7 N 0.70219 0.33452 0.59633 1.00000
N8 N 0.20219 0.16548 0.40367 1.00000
N9 N 0.09633 0.79781 0.66548 1.00000
N10 N 0.90367 0.29781 0.83452 1.00000
N11 N 0.59633 0.70219 0.33452 1.00000
N12 N 0.40367 0.20219 0.16548 1.00000
N13 N 0.34633 0.41548 0.95219 1.00000
N14 N 0.15367 0.58452 0.45219 1.00000
N15 N 0.84633 0.08452 0.04781 1.00000
N16 N 0.65367 0.91548 0.54781 1.00000
N17 N 0.91548 0.54781 0.65367 1.00000
N18 N 0.08452 0.04781 0.84633 1.00000
N19 N 0.58452 0.45219 0.15367 1.00000
N20 N 0.41548 0.95219 0.34633 1.00000
N21 N 0.04781 0.84633 0.08452 1.00000
N22 N 0.54781 0.65367 0.91548 1.00000
N23 N 0.95219 0.34633 0.41548 1.00000
N24 N 0.45219 0.15367 0.58452 1.00000
