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K2HF4

Alexandria ALEX

Alex-ID: agm096344339 · Space group: P1 (#1)

Basic Information

Formula
K2HF4
Alex-ID
agm096344339
Elements
3
Sites
7
Space group
P1 (#1)
Crystal system
triclinic
Volume
123.19
ų
Cell a
3.6396
Å
Cell b
4.1732
Å
Cell c
8.1492
Å
α angle
94.32
°
β angle
87.13
°
γ angle
92.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2HF4
K
2.00 · 28.6%
H
1.00 · 14.3%
F
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0447
eV/atom
Formation energy
-2.3695
eV/atom
Corrected total energy
-27.7127
eV
Raw total energy
-27.7127
eV

Electronic Structure

Indirect band gap
1.5120
eV
Direct band gap
1.5731
eV
DOS at Fermi level
-0.0001
Total magnetisation
1.0581
μB

Additional Information

Prototype ID

AB2C4_137_spg10

Decomposition

KF3 KHF2 KF

Computed at

2025-04-12 03:52:26

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: agm096344339).

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 agm096344339
data_agm096344339
_cell_length_a     3.63958
_cell_length_b     4.17318
_cell_length_c     8.14924
_cell_angle_alpha  94.31976
_cell_angle_beta   87.13198
_cell_angle_gamma  92.21572
_cell_volume       123.19392
_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 0.95786 0.29601 0.87414 1.00000
  K2 K 0.03602 0.57376 0.40156 1.00000
  H1 H 0.49075 0.72428 0.05369 1.00000
  F1 F 0.56748 0.57103 0.15336 1.00000
  F2 F 0.41601 0.85161 0.93657 1.00000
  F3 F 0.53449 0.07832 0.44386 1.00000
  F4 F 0.49738 0.40499 0.63683 1.00000
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