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KF5

Alexandria ALEX

Alex-ID: agm005290033 · Space group: I4_1/amd (#141)

Basic Information

Formula
KF5
Alex-ID
agm005290033
Elements
2
Sites
12
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
197.90
ų
Cell a
7.4376
Å
Cell b
7.4376
Å
Cell c
7.4376
Å
α angle
135.70
°
β angle
135.70
°
γ angle
64.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KF5
K
2.00 · 16.7%
F
10.00 · 83.3%

Energy & Stability

Energy above hull
0.0491
eV/atom
Formation energy
-1.3253
eV/atom
Corrected total energy
-32.3139
eV
Raw total energy
-32.3139
eV

Electronic Structure

Indirect band gap
1.0391
eV
Direct band gap
1.0391
eV
DOS at Fermi level
-0.0240
Total magnetisation
0.0676
μB

Additional Information

Prototype ID

AB5_587_spg141

Decomposition

KF5

Computed at

2023-04-21 15:08:05.821027

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: agm005290033).

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 agm005290033
data_agm005290033
_cell_length_a     7.43763
_cell_length_b     7.43763
_cell_length_c     7.43763
_cell_angle_alpha  135.70217
_cell_angle_beta   135.70217
_cell_angle_gamma  64.44113
_cell_volume       197.90319
_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 0.00000 1.00000
  K2 K 0.25000 0.75000 0.50000 1.00000
  F1 F 0.00000 0.00000 0.00000 1.00000
  F2 F 0.75000 0.25000 0.50000 1.00000
  F3 F 0.71587 0.86153 0.14566 1.00000
  F4 F 0.71586 0.57021 0.85434 1.00000
  F5 F 0.32021 0.96587 0.35435 1.00000
  F6 F 0.61153 0.96586 0.64565 1.00000
  F7 F 0.03413 0.38847 0.35434 1.00000
  F8 F 0.03414 0.67979 0.64566 1.00000
  F9 F 0.42979 0.28413 0.14565 1.00000
  F10 F 0.13847 0.28414 0.85435 1.00000
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