Navigation

HEAS Data Platform · Materials Science Database

KNa2GaF6

Alexandria ALEX

Alex-ID: agm004957005 · Space group: R3 (#146)

Basic Information

Formula
KNa2GaF6
Alex-ID
agm004957005
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
150.46
ų
Cell a
5.8005
Å
Cell b
5.7989
Å
Cell c
6.1570
Å
α angle
61.89
°
β angle
61.88
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNa2GaF6
K
1.00 · 10.0%
Na
2.00 · 20.0%
Ga
1.00 · 10.0%
F
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0416
eV/atom
Formation energy
-3.0390
eV/atom
Corrected total energy
-45.6831
eV
Raw total energy
-45.6831
eV

Electronic Structure

Indirect band gap
5.7673
eV
Direct band gap
5.8827
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1409
μB

Additional Information

Prototype ID

ABC2D6_786_spg146

Decomposition

Na3GaF6 K2NaGaF6

Computed at

2022-07-23 03:32:08.391925

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: agm004957005).

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 agm004957005
data_agm004957005
_cell_length_a     5.80048
_cell_length_b     5.79893
_cell_length_c     6.15696
_cell_angle_alpha  61.89208
_cell_angle_beta   61.87734
_cell_angle_gamma  59.98527
_cell_volume       150.45765
_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 0.80669 0.80660 0.58000 1.00000
  Na1 Na 0.52897 0.52896 0.41317 1.00000
  Na2 Na 0.01539 0.01555 0.95356 1.00000
  Ga1 Ga 0.32465 0.32462 0.02607 1.00000
  F1 F 0.54411 0.25263 0.22387 1.00000
  F2 F 0.25266 0.97919 0.22384 1.00000
  F3 F 0.97923 0.54433 0.22392 1.00000
  F4 F 0.37557 0.67771 0.79022 1.00000
  F5 F 0.67778 0.15639 0.79024 1.00000
  F6 F 0.15654 0.37563 0.79031 1.00000
Get direct link