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K3In2I7

Alexandria ALEX

Alex-ID: agm101231997 · Space group: P1 (#1)

Basic Information

Formula
K3In2I7
Alex-ID
agm101231997
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
587.87
ų
Cell a
8.1853
Å
Cell b
8.6169
Å
Cell c
9.1144
Å
α angle
86.67
°
β angle
85.25
°
γ angle
66.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3In2I7
K
3.00 · 25.0%
In
2.00 · 16.7%
I
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0818
eV/atom
Formation energy
-0.9108
eV/atom
Corrected total energy
-30.6261
eV
Raw total energy
-30.6261
eV

Electronic Structure

Indirect band gap
1.1969
eV
Direct band gap
1.2865
eV
DOS at Fermi level
-0.0124
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_801_spg1

Decomposition

KInI2 KInI4 KI

Computed at

2025-05-16 17:34:03

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: agm101231997).

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 agm101231997
data_agm101231997
_cell_length_a     8.18530
_cell_length_b     8.61687
_cell_length_c     9.11435
_cell_angle_alpha  86.67132
_cell_angle_beta   85.25273
_cell_angle_gamma  66.63228
_cell_volume       587.87455
_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 0.08938 0.06194 0.03619 1.00000
  K2 K 0.63303 0.65226 0.48419 1.00000
  K3 K 0.79490 0.08339 0.56366 1.00000
  In1 In 0.74366 0.70706 0.00995 1.00000
  In2 In 0.39124 0.38052 0.88498 1.00000
  I1 I 0.38865 0.40161 0.53821 1.00000
  I2 I 0.99011 0.45928 0.20715 1.00000
  I3 I 0.70120 0.98900 0.20533 1.00000
  I4 I 0.43334 0.66859 0.15398 1.00000
  I5 I 0.02889 0.75995 0.82322 1.00000
  I6 I 0.80768 0.39759 0.80650 1.00000
  I7 I 0.49792 0.93881 0.78663 1.00000
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