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KH2F

Alexandria ALEX

Alex-ID: agm005703671 · Space group: P6_3/mmc (#194)

Basic Information

Formula
KH2F
Alex-ID
agm005703671
Elements
3
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
258.73
ų
Cell a
4.3151
Å
Cell b
4.3142
Å
Cell c
16.0498
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KH2F
K
2.00 · 25.0%
H
4.00 · 50.0%
F
2.00 · 25.0%

Energy & Stability

Energy above hull
1.2115
eV/atom
Formation energy
-0.3122
eV/atom
Corrected total energy
-20.5017
eV
Raw total energy
-20.5017
eV

Electronic Structure

Indirect band gap
3.1727
eV
Direct band gap
3.2467
eV
DOS at Fermi level
0.0000
Total magnetisation
4.2009
μB

Additional Information

Prototype ID

ABC2_414_spg194

Decomposition

KH6F KF

Computed at

2023-07-09 21:49:16.705871

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: agm005703671).

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 agm005703671
data_agm005703671
_cell_length_a     4.31506
_cell_length_b     4.31417
_cell_length_c     16.04979
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00685
_cell_volume       258.73388
_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 0.66640 0.33279 0.25000 1.00000
  K2 K 0.33360 0.66721 0.75000 1.00000
  H1 H 0.66674 0.33348 0.59322 1.00000
  H2 H 0.33326 0.66652 0.09322 1.00000
  H3 H 0.33326 0.66652 0.40678 1.00000
  H4 H 0.66674 0.33348 0.90678 1.00000
  F1 F 0.99969 0.99938 0.25000 1.00000
  F2 F 0.00031 0.00062 0.75000 1.00000
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