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KNF

Alexandria ALEX

Alex-ID: agm005608592 · Space group: P2_1/c (#14)

Basic Information

Formula
KNF
Alex-ID
agm005608592
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
266.86
ų
Cell a
3.7491
Å
Cell b
7.4786
Å
Cell c
9.5384
Å
α angle
93.78
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNF
K
4.00 · 33.3%
N
4.00 · 33.3%
F
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.0498
eV/atom
Corrected total energy
-66.4989
eV
Raw total energy
-66.4989
eV

Electronic Structure

Indirect band gap
3.4210
eV
Direct band gap
3.4383
eV
DOS at Fermi level
0.0000
Total magnetisation
0.3864
μB

Additional Information

Prototype ID

ABC_10944_spg14

Decomposition

KNF

Computed at

2023-06-18 02:11:40.299567

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: agm005608592).

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 agm005608592
data_agm005608592
_cell_length_a     3.74913
_cell_length_b     7.47863
_cell_length_c     9.53845
_cell_angle_alpha  93.77527
_cell_angle_beta   90.00002
_cell_angle_gamma  89.99997
_cell_volume       266.86192
_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 0.74942 0.36331 0.35678 1.00000
  K2 K 0.24942 0.13669 0.64322 1.00000
  K3 K 0.25058 0.63669 0.64322 1.00000
  K4 K 0.75058 0.86331 0.35678 1.00000
  N1 N 0.44016 0.04104 0.95947 1.00000
  N2 N 0.94016 0.45896 0.04053 1.00000
  N3 N 0.55984 0.95896 0.04053 1.00000
  N4 N 0.05984 0.54104 0.95947 1.00000
  F1 F 0.74982 0.38590 0.63953 1.00000
  F2 F 0.24982 0.11410 0.36047 1.00000
  F3 F 0.25018 0.61410 0.36047 1.00000
  F4 F 0.75018 0.88590 0.63953 1.00000
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