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K3LiIn6

Alexandria ALEX

Alex-ID: agm006034412 · Space group: I4/mmm (#139)

Basic Information

Formula
K3LiIn6
Alex-ID
agm006034412
Elements
3
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
390.36
ų
Cell a
7.5819
Å
Cell b
7.5819
Å
Cell c
8.6519
Å
α angle
115.99
°
β angle
115.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3LiIn6
K
3.00 · 30.0%
Li
1.00 · 10.0%
In
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2671
eV/atom
Formation energy
0.1037
eV/atom
Corrected total energy
-20.8015
eV
Raw total energy
-20.8015
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1488
eV
DOS at Fermi level
4.4617
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_1_spg69

Decomposition

K8In11 K17In41 LiIn

Computed at

2023-09-17 05:44:22

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: agm006034412).

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 agm006034412
data_agm006034412
_cell_length_a     7.58191
_cell_length_b     7.58191
_cell_length_c     8.65194
_cell_angle_alpha  115.98669
_cell_angle_beta   115.98670
_cell_angle_gamma  89.99999
_cell_volume       390.36496
_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 0.25000 0.75000 0.50000 1.00000
  K2 K 0.75000 0.25000 0.50000 1.00000
  K3 K 0.50000 0.50000 0.00000 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  In1 In 1.00000 0.68702 1.00000 1.00000
  In2 In 0.31298 1.00000 1.00000 1.00000
  In3 In 0.68702 0.00000 0.00000 1.00000
  In4 In 0.00000 0.31298 0.00000 1.00000
  In5 In 0.19391 0.19391 0.38782 1.00000
  In6 In 0.80609 0.80609 0.61218 1.00000
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