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K2InSbI6

Alexandria ALEX

Alex-ID: agm004963403 · Space group: R3 (#146)

Basic Information

Formula
K2InSbI6
Alex-ID
agm004963403
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
474.97
ų
Cell a
8.5976
Å
Cell b
8.5986
Å
Cell c
8.9258
Å
α angle
61.20
°
β angle
61.21
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2InSbI6
K
2.00 · 20.0%
In
1.00 · 10.0%
Sb
1.00 · 10.0%
I
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0384
eV/atom
Formation energy
-0.8141
eV/atom
Corrected total energy
-26.5382
eV
Raw total energy
-26.5382
eV

Electronic Structure

Indirect band gap
0.9381
eV
Direct band gap
0.9381
eV
DOS at Fermi level
-0.0041
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

K3Sb2I9 KInI4 KI Sb

Computed at

2022-07-23 21:13:19.357520

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: agm004963403).

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 agm004963403
data_agm004963403
_cell_length_a     8.59758
_cell_length_b     8.59855
_cell_length_c     8.92579
_cell_angle_alpha  61.20309
_cell_angle_beta   61.21485
_cell_angle_gamma  60.00897
_cell_volume       474.96611
_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 0.53086 0.53085 0.40735 1.00000
  K2 K 0.02300 0.02297 0.93096 1.00000
  In1 In 0.81998 0.82002 0.54048 1.00000
  Sb1 Sb 0.32445 0.32454 0.02655 1.00000
  I1 I 0.56651 0.18738 0.25868 1.00000
  I2 I 0.18736 0.98736 0.25872 1.00000
  I3 I 0.98736 0.56651 0.25867 1.00000
  I4 I 0.45436 0.66646 0.77796 1.00000
  I5 I 0.66657 0.10117 0.77791 1.00000
  I6 I 0.10115 0.45433 0.77793 1.00000
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