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KNF3

Alexandria ALEX

Alex-ID: agm005751272 · Space group: P2_1/c (#14)

Basic Information

Formula
KNF3
Alex-ID
agm005751272
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
345.85
ų
Cell a
6.5269
Å
Cell b
7.3045
Å
Cell c
7.2788
Å
α angle
90.00
°
β angle
85.28
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNF3
K
4.00 · 20.0%
N
4.00 · 20.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.3008
eV/atom
Formation energy
-1.3833
eV/atom
Corrected total energy
-80.9315
eV
Raw total energy
-80.9315
eV

Electronic Structure

Indirect band gap
0.8453
eV
Direct band gap
0.8479
eV
DOS at Fermi level
-0.4643
Total magnetisation
0.1949
μB

Additional Information

Prototype ID

ABC3_8385_spg14

Decomposition

KNF NF3 KF

Computed at

2023-07-08 02:36:26.314650

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: agm005751272).

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 agm005751272
data_agm005751272
_cell_length_a     6.52691
_cell_length_b     7.30451
_cell_length_c     7.27879
_cell_angle_alpha  89.99999
_cell_angle_beta   85.28363
_cell_angle_gamma  90.00002
_cell_volume       345.84714
_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 0.91970 0.59032 0.25324 1.00000
  K2 K 0.58030 0.09032 0.24676 1.00000
  K3 K 0.08030 0.40968 0.74676 1.00000
  K4 K 0.41970 0.90968 0.75324 1.00000
  N1 N 0.46686 0.57020 0.03728 1.00000
  N2 N 0.03314 0.07020 0.46272 1.00000
  N3 N 0.53314 0.42980 0.96272 1.00000
  N4 N 0.96686 0.92980 0.53728 1.00000
  F1 F 0.14403 0.70325 0.53102 1.00000
  F2 F 0.35597 0.20325 0.96898 1.00000
  F3 F 0.85597 0.29675 0.46898 1.00000
  F4 F 0.64403 0.79675 0.03102 1.00000
  F5 F 0.92701 0.95091 0.72230 1.00000
  F6 F 0.57299 0.45091 0.77770 1.00000
  F7 F 0.07299 0.04909 0.27770 1.00000
  F8 F 0.42701 0.54909 0.22230 1.00000
  F9 F 0.69598 0.81758 0.47724 1.00000
  F10 F 0.80402 0.31758 0.02276 1.00000
  F11 F 0.30402 0.18242 0.52276 1.00000
  F12 F 0.19598 0.68242 0.97724 1.00000
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