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KLiIn

Alexandria ALEX

Alex-ID: agm002094015 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
KLiIn
Alex-ID
agm002094015
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
451.44
ų
Cell a
11.5999
Å
Cell b
4.8152
Å
Cell c
8.3322
Å
α angle
90.00
°
β angle
104.07
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KLiIn
K
4.00 · 33.3%
Li
4.00 · 33.3%
In
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0851
eV/atom
Formation energy
-0.1007
eV/atom
Corrected total energy
-24.3514
eV
Raw total energy
-24.3514
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0609
eV
DOS at Fermi level
4.1151
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_3442_spg12

Decomposition

K8In11 Li3In2 K

Computed at

2021-11-10 23:52:59.316658

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: agm002094015).

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 agm002094015
data_agm002094015
_cell_length_a     11.59994
_cell_length_b     4.81521
_cell_length_c     8.33216
_cell_angle_alpha  90.00000
_cell_angle_beta   104.07250
_cell_angle_gamma  90.00000
_cell_volume       451.43531
_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 0.94244 0.00000 0.66538 1.00000
  K2 K 0.94244 0.50000 0.16538 1.00000
  K3 K 0.28217 0.00000 0.11198 1.00000
  K4 K 0.28217 0.50000 0.61198 1.00000
  Li1 Li 0.61492 0.00000 0.22275 1.00000
  Li2 Li 0.61492 0.50000 0.72275 1.00000
  Li3 Li 0.72516 0.00000 0.92721 1.00000
  Li4 Li 0.72516 0.50000 0.42721 1.00000
  In1 In 0.60283 0.00000 0.55230 1.00000
  In2 In 0.60283 0.50000 0.05230 1.00000
  In3 In 0.48054 0.00000 0.84476 1.00000
  In4 In 0.48054 0.50000 0.34476 1.00000
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