K4N2F5
Alexandria ALEXAlex-ID: agm005681598 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B4C5_984_spg12
KNF NF3 KF
2023-06-22 11:06:13.329801
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005681598).
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}
}
3D Crystal Structure Rendering
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm005681598
data_agm005681598
_cell_length_a 3.98148
_cell_length_b 9.13022
_cell_length_c 8.46310
_cell_angle_alpha 112.96416
_cell_angle_beta 103.61029
_cell_angle_gamma 89.99504
_cell_volume 273.86257
_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 0.71131 0.64283 0.42301 1.00000
K2 K 0.00762 0.81464 0.01504 1.00000
K3 K 0.28869 0.35717 0.57699 1.00000
K4 K 0.99238 0.18536 0.98496 1.00000
N1 N 0.50100 0.56151 0.00173 1.00000
N2 N 0.49900 0.43849 0.99827 1.00000
F1 F 0.14832 0.74955 0.29689 1.00000
F2 F 0.85168 0.25045 0.70311 1.00000
F3 F 0.14835 0.42791 0.29680 1.00000
F4 F 0.50000 0.00000 0.00000 1.00000
F5 F 0.85165 0.57209 0.70320 1.00000
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