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K2SiF6

Alexandria ALEX

Alex-ID: agm097940352 · Space group: Pm (#6)

Basic Information

Formula
K2SiF6
Alex-ID
agm097940352
Elements
3
Sites
9
Space group
Pm (#6)
Crystal system
monoclinic
Volume
195.93
ų
Cell a
4.5198
Å
Cell b
9.4079
Å
Cell c
4.6080
Å
α angle
90.00
°
β angle
90.49
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2SiF6
K
2.00 · 22.2%
Si
1.00 · 11.1%
F
6.00 · 66.7%

Energy & Stability

Energy above hull
0.4431
eV/atom
Formation energy
-3.0070
eV/atom
Corrected total energy
-43.2137
eV
Raw total energy
-43.2137
eV

Electronic Structure

Indirect band gap
0.4710
eV
Direct band gap
0.7004
eV
DOS at Fermi level
-0.0957
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_5266_spg12

Decomposition

K2SiF6

Computed at

2025-04-08 12:49:59

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: agm097940352).

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 agm097940352
data_agm097940352
_cell_length_a     4.51981
_cell_length_b     9.40788
_cell_length_c     4.60801
_cell_angle_alpha  90.00000
_cell_angle_beta   90.49332
_cell_angle_gamma  90.00000
_cell_volume       195.93398
_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 0.93331 0.14509 0.92514 1.00000
  K2 K 0.93331 0.85491 0.92514 1.00000
  Si1 Si 0.45801 0.50000 0.46105 1.00000
  F1 F 0.57405 0.36033 0.61225 1.00000
  F2 F 0.57405 0.63967 0.61225 1.00000
  F3 F 0.55178 0.50000 0.13095 1.00000
  F4 F 0.43491 0.00000 0.92988 1.00000
  F5 F 0.10685 0.50000 0.47166 1.00000
  F6 F 0.93717 0.00000 0.42732 1.00000
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