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K2NaF3

Alexandria ALEX

Alex-ID: agm034868026 · Space group: Immm (#71)

Basic Information

Formula
K2NaF3
Alex-ID
agm034868026
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
105.08
ų
Cell a
6.3791
Å
Cell b
6.3791
Å
Cell c
6.3791
Å
α angle
147.03
°
β angle
131.36
°
γ angle
60.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2NaF3
K
2.00 · 33.3%
Na
1.00 · 16.7%
F
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0377
eV/atom
Formation energy
-2.9152
eV/atom
Corrected total energy
-25.2763
eV
Raw total energy
-25.2763
eV

Electronic Structure

Indirect band gap
5.8439
eV
Direct band gap
5.8439
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2030
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

NaF KF

Computed at

2025-04-13 15:56:26

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: agm034868026).

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 agm034868026
data_agm034868026
_cell_length_a     6.37914
_cell_length_b     6.37914
_cell_length_c     6.37914
_cell_angle_alpha  147.03241
_cell_angle_beta   131.35537
_cell_angle_gamma  60.01946
_cell_volume       105.08013
_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 0.33184 0.33184 0.00000 1.00000
  K2 K 0.66816 0.66816 0.00000 1.00000
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  F1 F 0.85322 0.35322 0.50000 1.00000
  F2 F 0.14678 0.64678 0.50000 1.00000
  F3 F 0.50000 0.00000 0.50000 1.00000
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