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K3Rb4InI8

Alexandria ALEX

Alex-ID: agm054882765 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
K3Rb4InI8
Alex-ID
agm054882765
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
781.68
ų
Cell a
10.3561
Å
Cell b
10.3561
Å
Cell c
10.3561
Å
α angle
59.79
°
β angle
59.79
°
γ angle
59.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Rb4InI8
K
3.00 · 18.8%
Rb
4.00 · 25.0%
In
1.00 · 6.3%
I
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0042
eV/atom
Formation energy
-1.3568
eV/atom
Corrected total energy
-44.0568
eV
Raw total energy
-44.0568
eV

Electronic Structure

Indirect band gap
3.2809
eV
Direct band gap
3.3211
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_63_spg12

Decomposition

KInI2 RbI KI

Computed at

2024-12-08 13:36:17

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: agm054882765).

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 agm054882765
data_agm054882765
_cell_length_a     10.35611
_cell_length_b     10.35611
_cell_length_c     10.35611
_cell_angle_alpha  59.79289
_cell_angle_beta   59.79289
_cell_angle_gamma  59.79289
_cell_volume       781.67834
_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 0.00000 0.50000 0.50000 1.00000
  K2 K 0.50000 0.00000 0.50000 1.00000
  K3 K 0.50000 0.50000 0.00000 1.00000
  Rb1 Rb 0.50000 0.50000 0.50000 1.00000
  Rb2 Rb 0.00000 0.00000 0.50000 1.00000
  Rb3 Rb 0.50000 0.00000 0.00000 1.00000
  Rb4 Rb 0.00000 0.50000 0.00000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  I1 I 0.75488 0.25235 0.75488 1.00000
  I2 I 0.25235 0.75488 0.75488 1.00000
  I3 I 0.74630 0.74630 0.74630 1.00000
  I4 I 0.75488 0.75488 0.25235 1.00000
  I5 I 0.24512 0.24512 0.74765 1.00000
  I6 I 0.25370 0.25370 0.25370 1.00000
  I7 I 0.74765 0.24512 0.24512 1.00000
  I8 I 0.24512 0.74765 0.24512 1.00000
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