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KNa2F6

Alexandria ALEX

Alex-ID: agm005751237 · Space group: Immm (#71)

Basic Information

Formula
KNa2F6
Alex-ID
agm005751237
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
149.40
ų
Cell a
3.4437
Å
Cell b
8.1010
Å
Cell c
6.9315
Å
α angle
125.75
°
β angle
104.38
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNa2F6
K
1.00 · 11.1%
Na
2.00 · 22.2%
F
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1417
eV/atom
Formation energy
-2.0501
eV/atom
Corrected total energy
-30.7143
eV
Raw total energy
-30.7143
eV

Electronic Structure

Indirect band gap
0.5503
eV
Direct band gap
0.5702
eV
DOS at Fermi level
-0.1412
Total magnetisation
3.0083
μB

Additional Information

Prototype ID

AB2C6_727_spg71

Decomposition

NaF3 KF3 NaF

Computed at

2023-07-07 03:25:29.172478

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: agm005751237).

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 agm005751237
data_agm005751237
_cell_length_a     3.44373
_cell_length_b     8.10100
_cell_length_c     6.93153
_cell_angle_alpha  125.75372
_cell_angle_beta   104.37560
_cell_angle_gamma  90.01303
_cell_volume       149.39660
_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 0.00000 0.50000 0.00000 1.00000
  Na1 Na 0.14117 0.14117 0.28234 1.00000
  Na2 Na 0.85883 0.85883 0.71766 1.00000
  F1 F 0.32798 0.45192 0.65585 1.00000
  F2 F 0.67202 0.54808 0.34415 1.00000
  F3 F 0.67213 0.79607 0.34415 1.00000
  F4 F 0.49996 0.12205 0.00000 1.00000
  F5 F 0.50004 0.87795 1.00000 1.00000
  F6 F 0.32787 0.20393 0.65585 1.00000
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