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K2LiInI4

Alexandria ALEX

Alex-ID: agm004781815 · Space group: Imma (#74)

Basic Information

Formula
K2LiInI4
Alex-ID
agm004781815
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
656.94
ų
Cell a
9.7467
Å
Cell b
9.7468
Å
Cell c
9.7708
Å
α angle
120.08
°
β angle
120.08
°
γ angle
89.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2LiInI4
K
4.00 · 25.0%
Li
2.00 · 12.5%
In
2.00 · 12.5%
I
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0522
eV/atom
Formation energy
-1.1045
eV/atom
Corrected total energy
-43.8480
eV
Raw total energy
-43.8480
eV

Electronic Structure

Indirect band gap
2.7363
eV
Direct band gap
2.8006
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

KInI2 LiI KI

Computed at

2023-01-26 05:52:11.869876

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: agm004781815).

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 agm004781815
data_agm004781815
_cell_length_a     9.74675
_cell_length_b     9.74676
_cell_length_c     9.77084
_cell_angle_alpha  120.07964
_cell_angle_beta   120.07961
_cell_angle_gamma  89.61848
_cell_volume       656.93741
_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 0.50000 0.00000 0.00000 1.00000
  K2 K 0.50000 1.00000 0.50000 1.00000
  K3 K 1.00000 0.00000 0.50000 1.00000
  K4 K 0.50000 0.50000 0.00000 1.00000
  Li1 Li 0.50000 0.50000 0.50001 1.00000
  Li2 Li 0.99999 1.00000 0.99999 1.00000
  In1 In 1.00000 0.50000 0.00000 1.00000
  In2 In 0.00000 0.50000 0.50000 1.00000
  I1 I 0.22349 0.77496 0.99928 1.00000
  I2 I 0.72504 0.27652 0.50072 1.00000
  I3 I 0.27496 0.72349 0.49928 1.00000
  I4 I 0.77651 0.22504 0.00072 1.00000
  I5 I 0.75045 0.74980 0.97819 1.00000
  I6 I 0.75021 0.74955 0.52181 1.00000
  I7 I 0.24980 0.25045 0.47820 1.00000
  I8 I 0.24955 0.25020 0.02180 1.00000
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