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KLi2I3

Alexandria ALEX

Alex-ID: agm071045124 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
KLi2I3
Alex-ID
agm071045124
Elements
3
Sites
24
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,650.63
ų
Cell a
11.8182
Å
Cell b
11.8182
Å
Cell c
11.8182
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KLi2I3
K
4.00 · 16.7%
Li
8.00 · 33.3%
I
12.00 · 50.0%

Energy & Stability

Energy above hull
0.1332
eV/atom
Formation energy
-1.1723
eV/atom
Corrected total energy
-66.4570
eV
Raw total energy
-66.4570
eV

Electronic Structure

Indirect band gap
3.8030
eV
Direct band gap
3.8030
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5998_spg212

Decomposition

LiI KI

Computed at

2024-08-07 00:32:39.046788

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: agm071045124).

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 agm071045124
data_agm071045124
_cell_length_a     11.81816
_cell_length_b     11.81816
_cell_length_c     11.81816
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1650.62967
_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 0.12500 0.12500 0.12500 1.00000
  K2 K 0.37500 0.87500 0.62500 1.00000
  K3 K 0.87500 0.62500 0.37500 1.00000
  K4 K 0.62500 0.37500 0.87500 1.00000
  Li1 Li 0.77434 0.77434 0.77434 1.00000
  Li2 Li 0.72566 0.22566 0.27434 1.00000
  Li3 Li 0.22566 0.27434 0.72566 1.00000
  Li4 Li 0.27434 0.72566 0.22566 1.00000
  Li5 Li 0.02434 0.52434 0.97566 1.00000
  Li6 Li 0.47566 0.47566 0.47566 1.00000
  Li7 Li 0.52434 0.97566 0.02434 1.00000
  Li8 Li 0.97566 0.02434 0.52434 1.00000
  I1 I 0.62500 0.17179 0.07821 1.00000
  I2 I 0.87500 0.82821 0.57821 1.00000
  I3 I 0.37500 0.67179 0.42179 1.00000
  I4 I 0.12500 0.32821 0.92179 1.00000
  I5 I 0.07821 0.62500 0.17179 1.00000
  I6 I 0.57821 0.87500 0.82821 1.00000
  I7 I 0.42179 0.37500 0.67179 1.00000
  I8 I 0.92179 0.12500 0.32821 1.00000
  I9 I 0.17179 0.07821 0.62500 1.00000
  I10 I 0.82821 0.57821 0.87500 1.00000
  I11 I 0.67179 0.42179 0.37500 1.00000
  I12 I 0.32821 0.92179 0.12500 1.00000
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