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HEAS Data Platform · Materials Science Database

K2N2F7

Alexandria ALEX

Alex-ID: agm005569749 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
K2N2F7
Alex-ID
agm005569749
Elements
3
Sites
22
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
378.52
ų
Cell a
4.5025
Å
Cell b
7.6574
Å
Cell c
11.7382
Å
α angle
90.00
°
β angle
90.00
°
γ angle
110.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2N2F7
K
4.00 · 18.2%
N
4.00 · 18.2%
F
14.00 · 63.6%

Energy & Stability

Energy above hull
0.2489
eV/atom
Formation energy
-1.3854
eV/atom
Corrected total energy
-86.5856
eV
Raw total energy
-86.5856
eV

Electronic Structure

Indirect band gap
0.9826
eV
Direct band gap
1.0162
eV
DOS at Fermi level
-0.1103
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

A2B2C7_907_spg14

Decomposition

KNF NF3 KF

Computed at

2023-06-04 22:35:09.574982

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: agm005569749).

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 agm005569749
data_agm005569749
_cell_length_a     4.50254
_cell_length_b     7.65744
_cell_length_c     11.73823
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  110.72617
_cell_volume       378.51793
_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 0.64028 0.86680 0.10547 1.00000
  K2 K 0.35972 0.63320 0.60547 1.00000
  K3 K 0.35972 0.13320 0.89453 1.00000
  K4 K 0.64028 0.36680 0.39453 1.00000
  N1 N 0.85454 0.67351 0.91443 1.00000
  N2 N 0.14546 0.32649 0.08557 1.00000
  N3 N 0.85454 0.17351 0.58557 1.00000
  N4 N 0.14546 0.82649 0.41443 1.00000
  F1 F 0.00000 0.00000 0.50000 1.00000
  F2 F 0.00000 0.50000 0.00000 1.00000
  F3 F 0.24752 0.03843 0.10785 1.00000
  F4 F 0.75248 0.46157 0.60785 1.00000
  F5 F 0.75248 0.96157 0.89215 1.00000
  F6 F 0.24752 0.53843 0.39215 1.00000
  F7 F 0.08964 0.22641 0.66709 1.00000
  F8 F 0.08964 0.72641 0.83291 1.00000
  F9 F 0.91036 0.27359 0.16709 1.00000
  F10 F 0.91036 0.77359 0.33291 1.00000
  F11 F 0.59976 0.04836 0.64419 1.00000
  F12 F 0.59976 0.54836 0.85581 1.00000
  F13 F 0.40024 0.45164 0.14419 1.00000
  F14 F 0.40024 0.95164 0.35581 1.00000
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