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K5InI6

Alexandria ALEX

Alex-ID: agm024998924 · Space group: C2/m (#12)

Basic Information

Formula
K5InI6
Alex-ID
agm024998924
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
547.69
ų
Cell a
11.3041
Å
Cell b
11.3041
Å
Cell c
10.1148
Å
α angle
77.07
°
β angle
102.93
°
γ angle
154.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5InI6
K
5.00 · 41.7%
In
1.00 · 8.3%
I
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0035
eV/atom
Formation energy
-1.3059
eV/atom
Corrected total energy
-33.2526
eV
Raw total energy
-33.2526
eV

Electronic Structure

Indirect band gap
3.1172
eV
Direct band gap
3.1658
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

KInI2 KI

Computed at

2025-01-02 15:00:25

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: agm024998924).

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 agm024998924
data_agm024998924
_cell_length_a     11.30409
_cell_length_b     11.30409
_cell_length_c     10.11478
_cell_angle_alpha  77.06921
_cell_angle_beta   102.93079
_cell_angle_gamma  154.19071
_cell_volume       547.69212
_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 0.50000 1.00000
  K2 K 0.16618 0.83382 0.83455 1.00000
  K3 K 0.83382 0.16618 0.16545 1.00000
  K4 K 0.16618 0.83382 0.33291 1.00000
  K5 K 0.83382 0.16618 0.66709 1.00000
  In1 In 0.50000 0.50000 0.00000 1.00000
  I1 I 0.66584 0.33416 0.08318 1.00000
  I2 I 0.33327 0.66673 0.41579 1.00000
  I3 I 0.33416 0.66584 0.91682 1.00000
  I4 I 0.00001 0.99999 0.75207 1.00000
  I5 I 0.99999 0.00001 0.24793 1.00000
  I6 I 0.66673 0.33327 0.58421 1.00000
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