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KNaF3

Alexandria ALEX

Alex-ID: agm005778358 · Space group: Cmcm (#63)

Basic Information

Formula
KNaF3
Alex-ID
agm005778358
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
183.04
ų
Cell a
4.3940
Å
Cell b
4.8665
Å
Cell c
8.8381
Å
α angle
90.00
°
β angle
104.42
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNaF3
K
2.00 · 20.0%
Na
2.00 · 20.0%
F
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0949
eV/atom
Formation energy
-2.4144
eV/atom
Corrected total energy
-37.5094
eV
Raw total energy
-37.5094
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0698
eV
DOS at Fermi level
10.6030
Total magnetisation
1.7426
μB

Additional Information

Prototype ID

ABC3_3233_spg12

Decomposition

KF3 NaF KF

Computed at

2023-07-03 20:38:46.057429

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: agm005778358).

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 agm005778358
data_agm005778358
_cell_length_a     4.39398
_cell_length_b     4.86650
_cell_length_c     8.83808
_cell_angle_alpha  90.00000
_cell_angle_beta   104.41563
_cell_angle_gamma  90.00000
_cell_volume       183.03677
_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 0.67313 0.95019 0.34635 1.00000
  K2 K 0.32687 0.45019 0.65365 1.00000
  Na1 Na 0.06514 0.44930 0.13074 1.00000
  Na2 Na 0.93486 0.94930 0.86926 1.00000
  F1 F 0.07849 0.95038 0.64124 1.00000
  F2 F 0.93679 0.44987 0.87334 1.00000
  F3 F 0.43711 0.45026 0.35880 1.00000
  F4 F 0.56289 0.95026 0.64120 1.00000
  F5 F 0.06321 0.94987 0.12666 1.00000
  F6 F 0.92151 0.45038 0.35876 1.00000
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