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K2H7F

Alexandria ALEX

Alex-ID: agm006196403 · Space group: P1 (#1)

Basic Information

Formula
K2H7F
Alex-ID
agm006196403
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
162.13
ų
Cell a
11.7438
Å
Cell b
5.2495
Å
Cell c
12.5518
Å
α angle
33.73
°
β angle
29.08
°
γ angle
26.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2H7F
H
7.00 · 70.0%
K
2.00 · 20.0%
F
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0130
eV/atom
Formation energy
-0.6901
eV/atom
Corrected total energy
-33.2046
eV
Raw total energy
-33.2046
eV

Electronic Structure

Indirect band gap
3.2495
eV
Direct band gap
3.2720
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_1190_spg1

Decomposition

KH7 KF

Computed at

2024-02-01 10:27:11

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: agm006196403).

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 agm006196403
data_agm006196403
_cell_length_a     11.74381
_cell_length_b     5.24953
_cell_length_c     12.55175
_cell_angle_alpha  33.72731
_cell_angle_beta   29.07588
_cell_angle_gamma  26.24551
_cell_volume       162.12637
_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
  H1 H 0.39969 0.38563 0.53838 1.00000
  H2 H 0.31748 0.00074 0.06549 1.00000
  H3 H 0.52414 0.38492 0.41588 1.00000
  H4 H 0.72660 0.13825 0.56654 1.00000
  H5 H 0.86804 0.09968 0.45115 1.00000
  H6 H 0.85305 0.10762 0.71055 1.00000
  H7 H 0.80265 0.34262 0.62880 1.00000
  K1 K 0.88747 0.06067 0.96543 1.00000
  K2 K 0.27400 0.46662 0.12688 1.00000
  F1 F 0.84687 0.51327 0.03089 1.00000
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