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K4N2F5

Alexandria ALEX

Alex-ID: agm005681598 · Space group: C2/m (#12)

Basic Information

Formula
K4N2F5
Alex-ID
agm005681598
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
273.86
ų
Cell a
3.9815
Å
Cell b
9.1302
Å
Cell c
8.4631
Å
α angle
112.96
°
β angle
103.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4N2F5
K
4.00 · 36.4%
N
2.00 · 18.2%
F
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1338
eV/atom
Formation energy
-2.1610
eV/atom
Corrected total energy
-51.1874
eV
Raw total energy
-51.1874
eV

Electronic Structure

Indirect band gap
0.0099
eV
Direct band gap
0.0146
eV
DOS at Fermi level
11.7120
Total magnetisation
1.0902
μB

Additional Information

Prototype ID

A2B4C5_984_spg12

Decomposition

KNF NF3 KF

Computed at

2023-06-22 11:06:13.329801

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005681598).

Reference

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

BibTeX
@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…

Style: Ball & Stick
Raw CIF Data
# 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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