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K3InCl4

Alexandria ALEX

Alex-ID: agm014694574 · Space group: I4/mmm (#139)

Basic Information

Formula
K3InCl4
Alex-ID
agm014694574
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
261.37
ų
Cell a
7.8391
Å
Cell b
7.8391
Å
Cell c
7.8391
Å
α angle
131.92
°
β angle
131.92
°
γ angle
70.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3InCl4
K
3.00 · 37.5%
In
1.00 · 12.5%
Cl
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0027
eV/atom
Formation energy
-1.9633
eV/atom
Corrected total energy
-26.7980
eV
Raw total energy
-26.7980
eV

Electronic Structure

Indirect band gap
2.8572
eV
Direct band gap
2.8572
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_9_spg5

Decomposition

KInCl3 In KCl

Computed at

2024-09-26 00:44:04.688107

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: agm014694574).

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 agm014694574
data_agm014694574
_cell_length_a     7.83909
_cell_length_b     7.83909
_cell_length_c     7.83909
_cell_angle_alpha  131.92025
_cell_angle_beta   131.92025
_cell_angle_gamma  70.35502
_cell_volume       261.37265
_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 0.50000 0.00000 1.00000
  K2 K 0.25000 0.75000 0.50000 1.00000
  K3 K 0.75000 0.25000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.00000 0.50000 0.50000 1.00000
  Cl2 Cl 0.50000 0.00000 0.50000 1.00000
  Cl3 Cl 0.25247 0.25247 0.00000 1.00000
  Cl4 Cl 0.74753 0.74753 0.00000 1.00000
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