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KH6F12

Alexandria ALEX

Alex-ID: agm007348113 · Space group: R-3 (#148)

Basic Information

Formula
KH6F12
Alex-ID
agm007348113
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
245.83
ų
Cell a
7.1738
Å
Cell b
7.1738
Å
Cell c
7.1738
Å
α angle
112.60
°
β angle
112.60
°
γ angle
112.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KH6F12
K
1.00 · 5.3%
H
6.00 · 31.6%
F
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1053
eV/atom
Formation energy
-1.5403
eV/atom
Corrected total energy
-66.8531
eV
Raw total energy
-66.8531
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4076
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

AB6C12_23_spg166

Decomposition

KF8 KH4F5 HF

Computed at

2024-03-16 01:40:06.087725

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: agm007348113).

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 agm007348113
data_agm007348113
_cell_length_a     7.17385
_cell_length_b     7.17385
_cell_length_c     7.17385
_cell_angle_alpha  112.60133
_cell_angle_beta   112.60133
_cell_angle_gamma  112.60133
_cell_volume       245.83397
_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 0.00000 0.00000 0.00000 1.00000
  H1 H 0.69340 0.44530 0.86251 1.00000
  H2 H 0.55470 0.13749 0.30660 1.00000
  H3 H 0.13749 0.30660 0.55470 1.00000
  H4 H 0.30660 0.55470 0.13749 1.00000
  H5 H 0.44530 0.86251 0.69340 1.00000
  H6 H 0.86251 0.69340 0.44530 1.00000
  F1 F 0.87989 0.63560 0.54770 1.00000
  F2 F 0.63560 0.54770 0.87989 1.00000
  F3 F 0.54770 0.87989 0.63560 1.00000
  F4 F 0.12011 0.36440 0.45230 1.00000
  F5 F 0.36440 0.45230 0.12011 1.00000
  F6 F 0.45230 0.12011 0.36440 1.00000
  F7 F 0.86824 0.34858 0.90167 1.00000
  F8 F 0.09833 0.13176 0.65142 1.00000
  F9 F 0.65142 0.09833 0.13176 1.00000
  F10 F 0.13176 0.65142 0.09833 1.00000
  F11 F 0.90167 0.86824 0.34858 1.00000
  F12 F 0.34858 0.90167 0.86824 1.00000
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