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KLiH6

Alexandria ALEX

Alex-ID: agm097245751 · Space group: P1 (#1)

Basic Information

Formula
KLiH6
Alex-ID
agm097245751
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
85.83
ų
Cell a
3.3687
Å
Cell b
4.6874
Å
Cell c
5.9182
Å
α angle
90.19
°
β angle
105.54
°
γ angle
73.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KLiH6
K
1.00 · 12.5%
Li
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0769
eV/atom
Formation energy
-0.1592
eV/atom
Corrected total energy
-23.7277
eV
Raw total energy
-23.7277
eV

Electronic Structure

Indirect band gap
4.0067
eV
Direct band gap
4.1006
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_2187_spg160

Decomposition

KH7 LiH KH

Computed at

2025-06-26 21:21:09

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: agm097245751).

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 agm097245751
data_agm097245751
_cell_length_a     3.36870
_cell_length_b     4.68738
_cell_length_c     5.91816
_cell_angle_alpha  90.19286
_cell_angle_beta   105.53504
_cell_angle_gamma  73.02228
_cell_volume       85.82748
_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 0.97115 0.92148 0.33919 1.00000
  Li1 Li 0.42568 0.60583 0.87904 1.00000
  H1 H 0.13935 0.09678 0.94258 1.00000
  H2 H 0.80039 0.75401 0.74911 1.00000
  H3 H 0.18390 0.23077 0.00798 1.00000
  H4 H 0.56672 0.52067 0.19268 1.00000
  H5 H 0.50275 0.19527 0.65095 1.00000
  H6 H 0.41005 0.34186 0.57180 1.00000
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