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KGaF4

Alexandria ALEX

Alex-ID: agm002209752 · Space group: C2/m (#12)

Basic Information

Formula
KGaF4
Alex-ID
agm002209752
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
182.14
ų
Cell a
5.3759
Å
Cell b
5.3759
Å
Cell c
6.9340
Å
α angle
107.25
°
β angle
107.25
°
γ angle
89.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KGaF4
K
2.00 · 16.7%
Ga
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0163
eV/atom
Formation energy
-3.0551
eV/atom
Corrected total energy
-56.2881
eV
Raw total energy
-56.2881
eV

Electronic Structure

Indirect band gap
5.2641
eV
Direct band gap
5.3140
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_52_spg15

Decomposition

KGaF4

Computed at

2018-07-18 20:15:21

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: agm002209752).

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 agm002209752
data_agm002209752
_cell_length_a     5.37590
_cell_length_b     5.37590
_cell_length_c     6.93401
_cell_angle_alpha  107.25305
_cell_angle_beta   107.25305
_cell_angle_gamma  89.29264
_cell_volume       182.13756
_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 0.30649 0.80649 0.58333 1.00000
  K2 K 0.69351 0.19351 0.41667 1.00000
  Ga1 Ga 0.50001 0.50001 0.00000 1.00000
  Ga2 Ga 0.99999 0.99999 1.00000 1.00000
  F1 F 0.55644 0.63840 0.28942 1.00000
  F2 F 0.69013 0.80987 0.00000 1.00000
  F3 F 0.86160 0.94356 0.71058 1.00000
  F4 F 0.44355 0.36159 0.71058 1.00000
  F5 F 0.82522 0.32522 0.06700 1.00000
  F6 F 0.30988 0.19012 0.00000 1.00000
  F7 F 0.17478 0.67478 0.93300 1.00000
  F8 F 0.13841 0.05645 0.28942 1.00000
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