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K3Na2InCl6

Alexandria ALEX

Alex-ID: agm004620107 · Space group: C2/m (#12)

Basic Information

Formula
K3Na2InCl6
Alex-ID
agm004620107
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
354.46
ų
Cell a
4.3694
Å
Cell b
8.7787
Å
Cell c
9.7243
Å
α angle
102.45
°
β angle
102.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Na2InCl6
K
3.00 · 25.0%
Na
2.00 · 16.7%
In
1.00 · 8.3%
Cl
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0283
eV/atom
Formation energy
-1.9829
eV/atom
Corrected total energy
-40.0321
eV
Raw total energy
-40.0321
eV

Electronic Structure

Indirect band gap
3.4044
eV
Direct band gap
3.4447
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

KInCl3 NaCl KCl In

Computed at

2022-06-27 22:43:27.075441

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: agm004620107).

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 agm004620107
data_agm004620107
_cell_length_a     4.36936
_cell_length_b     8.77869
_cell_length_c     9.72426
_cell_angle_alpha  102.44776
_cell_angle_beta   102.98306
_cell_angle_gamma  90.00000
_cell_volume       354.45716
_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 0.83656 0.16630 0.67311 1.00000
  K3 K 0.16344 0.83370 0.32689 1.00000
  Na1 Na 0.82838 0.65753 0.65677 1.00000
  Na2 Na 0.17162 0.34247 0.34323 1.00000
  In1 In 0.50000 0.00000 0.00000 1.00000
  Cl1 Cl 0.32998 0.89384 0.65996 1.00000
  Cl2 Cl 0.67258 0.57226 0.34516 1.00000
  Cl3 Cl 0.67002 0.10616 0.34004 1.00000
  Cl4 Cl 0.01086 0.26157 0.02171 1.00000
  Cl5 Cl 0.98914 0.73843 0.97829 1.00000
  Cl6 Cl 0.32742 0.42774 0.65484 1.00000
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