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K2Rb3InI6

Alexandria ALEX

Alex-ID: agm004618079 · Space group: C2/m (#12)

Basic Information

Formula
K2Rb3InI6
Alex-ID
agm004618079
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
584.83
ų
Cell a
5.1565
Å
Cell b
10.3515
Å
Cell c
11.5493
Å
α angle
102.95
°
β angle
102.90
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Rb3InI6
K
2.00 · 16.7%
Rb
3.00 · 25.0%
In
1.00 · 8.3%
I
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0054
eV/atom
Formation energy
-1.3124
eV/atom
Corrected total energy
-32.9268
eV
Raw total energy
-32.9268
eV

Electronic Structure

Indirect band gap
3.0773
eV
Direct band gap
3.0878
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

KInI2 RbI KI

Computed at

2022-06-27 13:35:49.244316

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: agm004618079).

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 agm004618079
data_agm004618079
_cell_length_a     5.15654
_cell_length_b     10.35147
_cell_length_c     11.54931
_cell_angle_alpha  102.94603
_cell_angle_beta   102.89941
_cell_angle_gamma  90.00000
_cell_volume       584.83210
_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 0.83356 0.66843 0.66712 1.00000
  K2 K 0.16644 0.33157 0.33288 1.00000
  Rb1 Rb 0.50000 0.50000 0.00000 1.00000
  Rb2 Rb 0.83383 0.16688 0.66765 1.00000
  Rb3 Rb 0.16617 0.83312 0.33235 1.00000
  In1 In 0.50000 0.00000 0.00000 1.00000
  I1 I 0.33657 0.91182 0.67314 1.00000
  I2 I 0.66909 0.57655 0.33818 1.00000
  I3 I 0.66343 0.08818 0.32686 1.00000
  I4 I 0.00266 0.24110 0.00531 1.00000
  I5 I 0.99734 0.75890 0.99469 1.00000
  I6 I 0.33091 0.42345 0.66182 1.00000
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