KBC3N3F
Alexandria ALEXAlex-ID: agm005285869 · 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
ABCD3E3_20_spg2
KNF BN N2 C
2023-05-07 13:30:27.986332
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005285869).
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 agm005285869
data_agm005285869
_cell_length_a 6.67429
_cell_length_b 7.56506
_cell_length_c 7.76523
_cell_angle_alpha 112.83694
_cell_angle_beta 107.37162
_cell_angle_gamma 86.73413
_cell_volume 344.08764
_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 0.33147 0.07375 0.23520 1.00000
K2 K 0.66853 0.92625 0.76480 1.00000
B1 B 0.12732 0.36592 0.69851 1.00000
B2 B 0.87268 0.63408 0.30149 1.00000
C1 C 0.27641 0.28001 0.84732 1.00000
C2 C 0.72359 0.71999 0.15268 1.00000
C3 C 0.09973 0.58683 0.81912 1.00000
C4 C 0.90027 0.41317 0.18088 1.00000
C5 C 0.90102 0.25095 0.61028 1.00000
C6 C 0.09898 0.74905 0.38972 1.00000
N1 N 0.38320 0.21327 0.95225 1.00000
N2 N 0.61680 0.78673 0.04775 1.00000
N3 N 0.07750 0.74745 0.90701 1.00000
N4 N 0.92250 0.25255 0.09299 1.00000
N5 N 0.73737 0.16628 0.54697 1.00000
N6 N 0.26263 0.83372 0.45303 1.00000
F1 F 0.21624 0.34558 0.54696 1.00000
F2 F 0.78376 0.65442 0.45304 1.00000
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