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K2LiCuI4

Alexandria ALEX

Alex-ID: agm004869941 · Space group: Imma (#74)

Basic Information

Formula
K2LiCuI4
Alex-ID
agm004869941
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
640.09
ų
Cell a
9.4663
Å
Cell b
9.4663
Å
Cell c
10.3422
Å
α angle
123.11
°
β angle
123.11
°
γ angle
79.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2LiCuI4
K
4.00 · 25.0%
Li
2.00 · 12.5%
Cu
2.00 · 12.5%
I
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1068
eV/atom
Formation energy
-0.9715
eV/atom
Corrected total energy
-44.5017
eV
Raw total energy
-44.5017
eV

Electronic Structure

Indirect band gap
2.5251
eV
Direct band gap
2.6059
eV
DOS at Fermi level
0.0000
Total magnetisation
0.4077
μB

Additional Information

Prototype ID

ABC2D4_472_spg15

Decomposition

KI LiI Cu Cu3I4

Computed at

2022-07-17 01:08:05.578666

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: agm004869941).

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 agm004869941
data_agm004869941
_cell_length_a     9.46630
_cell_length_b     9.46630
_cell_length_c     10.34216
_cell_angle_alpha  123.10718
_cell_angle_beta   123.10726
_cell_angle_gamma  79.94108
_cell_volume       640.09178
_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 0.00000 0.50000 1.00000
  K3 K 0.00000 0.00000 0.50000 1.00000
  K4 K 0.50000 0.50000 1.00000 1.00000
  Li1 Li 0.00000 0.50000 0.00001 1.00000
  Li2 Li 1.00000 0.50000 0.49999 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Cu2 Cu 0.99999 0.00000 1.00000 1.00000
  I1 I 0.20338 0.79751 0.00046 1.00000
  I2 I 0.70249 0.29663 0.49954 1.00000
  I3 I 0.29751 0.70336 0.50045 1.00000
  I4 I 0.79664 0.20249 0.99955 1.00000
  I5 I 0.78042 0.71975 0.02382 1.00000
  I6 I 0.78025 0.71958 0.47618 1.00000
  I7 I 0.21975 0.28043 0.52382 1.00000
  I8 I 0.21957 0.28025 0.97618 1.00000
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