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K3GaF6

Alexandria ALEX

Alex-ID: agm017607785 · Space group: C2/m (#12)

Basic Information

Formula
K3GaF6
Alex-ID
agm017607785
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
170.53
ų
Cell a
6.1267
Å
Cell b
6.1267
Å
Cell c
6.2865
Å
α angle
61.28
°
β angle
61.28
°
γ angle
60.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3GaF6
K
3.00 · 30.0%
Ga
1.00 · 10.0%
F
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0035
eV/atom
Formation energy
-3.0904
eV/atom
Corrected total energy
-45.7629
eV
Raw total energy
-45.7629
eV

Electronic Structure

Indirect band gap
5.8897
eV
Direct band gap
5.9617
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1336
μB

Additional Information

Prototype ID

AB3C6_417_spg146

Decomposition

K3GaF6

Computed at

2024-11-07 08:23:25.825090

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: agm017607785).

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 agm017607785
data_agm017607785
_cell_length_a     6.12671
_cell_length_b     6.12671
_cell_length_c     6.28652
_cell_angle_alpha  61.28440
_cell_angle_beta   61.28440
_cell_angle_gamma  60.38423
_cell_volume       170.53241
_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 0.50000 0.50000 0.50000 1.00000
  K2 K 0.74304 0.74304 0.77142 1.00000
  K3 K 0.25696 0.25696 0.22858 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  F1 F 0.16571 0.72417 0.84755 1.00000
  F2 F 0.79374 0.79374 0.30200 1.00000
  F3 F 0.20626 0.20626 0.69800 1.00000
  F4 F 0.83429 0.27583 0.15245 1.00000
  F5 F 0.72417 0.16571 0.84755 1.00000
  F6 F 0.27583 0.83429 0.15245 1.00000
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