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KLi2Cl

Alexandria ALEX

Alex-ID: agm002844604 · Space group: I-42d (#122)

Basic Information

Formula
KLi2Cl
Alex-ID
agm002844604
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
316.94
ų
Cell a
7.6864
Å
Cell b
7.6864
Å
Cell c
7.6367
Å
α angle
59.78
°
β angle
59.78
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KLi2Cl
K
2.00 · 25.0%
Li
4.00 · 50.0%
Cl
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3320
eV/atom
Formation energy
-0.7943
eV/atom
Corrected total energy
-18.7221
eV
Raw total energy
-18.7221
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0372
eV
DOS at Fermi level
3.9731
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_49_spg227

Decomposition

Li KCl

Computed at

2017-01-05 20:34:02

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: agm002844604).

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 agm002844604
data_agm002844604
_cell_length_a     7.68643
_cell_length_b     7.68643
_cell_length_c     7.63668
_cell_angle_alpha  59.78426
_cell_angle_beta   59.78426
_cell_angle_gamma  90.00000
_cell_volume       316.94388
_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
  K2 K 0.75000 0.25000 0.50000 1.00000
  Li1 Li 0.42470 0.12500 0.25000 1.00000
  Li2 Li 0.32530 0.62500 0.25000 1.00000
  Li3 Li 0.37500 0.57530 0.75000 1.00000
  Li4 Li 0.87500 0.67470 0.75000 1.00000
  Cl1 Cl 0.50000 0.50000 0.00000 1.00000
  Cl2 Cl 0.25000 0.75000 0.50000 1.00000
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