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KN2ClF8

Alexandria ALEX

Alex-ID: agm004875673 · Space group: C2/m (#12)

Basic Information

Formula
KN2ClF8
Alex-ID
agm004875673
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
211.61
ų
Cell a
5.7195
Å
Cell b
7.2656
Å
Cell c
7.3110
Å
α angle
50.64
°
β angle
66.97
°
γ angle
66.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KN2ClF8
K
1.00 · 8.3%
N
2.00 · 16.7%
Cl
1.00 · 8.3%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2156
eV/atom
Formation energy
-1.1288
eV/atom
Corrected total energy
-43.1708
eV
Raw total energy
-43.1708
eV

Electronic Structure

Indirect band gap
2.0801
eV
Direct band gap
2.1132
eV
DOS at Fermi level
0.0000
Total magnetisation
1.9312
μB

Additional Information

Prototype ID

ABC2D8_867_spg12

Decomposition

KClF4 NF3 N2

Computed at

2023-01-01 22:25:44.098696

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: agm004875673).

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 agm004875673
data_agm004875673
_cell_length_a     5.71950
_cell_length_b     7.26558
_cell_length_c     7.31102
_cell_angle_alpha  50.63691
_cell_angle_beta   66.97354
_cell_angle_gamma  66.82117
_cell_volume       211.60658
_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 0.50000 0.50000 0.50000 1.00000
  N1 N 0.25163 0.25152 0.24523 1.00000
  N2 N 0.74837 0.74848 0.75477 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
  F1 F 0.85924 0.56662 0.71491 1.00000
  F2 F 0.68913 0.61645 0.00529 1.00000
  F3 F 0.14076 0.43338 0.28509 1.00000
  F4 F 0.31087 0.38355 0.99471 1.00000
  F5 F 0.71663 0.88237 0.23364 1.00000
  F6 F 0.28337 0.11763 0.76636 1.00000
  F7 F 0.16736 0.88237 0.23364 1.00000
  F8 F 0.83264 0.11763 0.76636 1.00000
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