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KLi2Cl3

Alexandria ALEX

Alex-ID: agm071849366 · Space group: P6/mmm (#191)

Basic Information

Formula
KLi2Cl3
Alex-ID
agm071849366
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
134.96
ų
Cell a
6.7240
Å
Cell b
6.7240
Å
Cell c
3.4459
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KLi2Cl3
K
1.00 · 16.7%
Li
2.00 · 33.3%
Cl
3.00 · 50.0%

Energy & Stability

Energy above hull
0.2134
eV/atom
Formation energy
-1.9540
eV/atom
Corrected total energy
-20.4151
eV
Raw total energy
-20.4151
eV

Electronic Structure

Indirect band gap
3.1977
eV
Direct band gap
3.4335
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_658_spg191

Decomposition

LiCl KCl

Computed at

2025-04-13 19:12:34

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: agm071849366).

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 agm071849366
data_agm071849366
_cell_length_a     6.72398
_cell_length_b     6.72398
_cell_length_c     3.44592
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.97156
_cell_volume       134.96249
_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 0.00000 0.00000 0.00000 1.00000
  Li1 Li 0.66659 0.33341 0.00000 1.00000
  Li2 Li 0.33341 0.66659 0.00000 1.00000
  Cl1 Cl 0.50000 0.00000 0.50000 1.00000
  Cl2 Cl 0.50000 0.50000 0.50000 1.00000
  Cl3 Cl 0.00000 0.50000 0.50000 1.00000
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