Navigation

HEAS Data Platform · Materials Science Database

K3SrIn3I8

Alexandria ALEX

Alex-ID: agm064489306 · Space group: R-3m (#166)

Basic Information

Formula
K3SrIn3I8
Alex-ID
agm064489306
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
717.42
ų
Cell a
10.0170
Å
Cell b
10.0170
Å
Cell c
10.0170
Å
α angle
60.42
°
β angle
60.42
°
γ angle
60.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3SrIn3I8
K
3.00 · 20.0%
Sr
1.00 · 6.7%
In
3.00 · 20.0%
I
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0067
eV/atom
Formation energy
-1.1080
eV/atom
Corrected total energy
-42.3253
eV
Raw total energy
-42.3253
eV

Electronic Structure

Indirect band gap
2.6900
eV
Direct band gap
2.6900
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

K6SrI8 K2SrI4 InI

Computed at

2025-01-18 09:35:43

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: agm064489306).

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 agm064489306
data_agm064489306
_cell_length_a     10.01702
_cell_length_b     10.01702
_cell_length_c     10.01702
_cell_angle_alpha  60.41693
_cell_angle_beta   60.41693
_cell_angle_gamma  60.41693
_cell_volume       717.42298
_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 0.00000 1.00000
  K2 K 0.00000 0.50000 0.50000 1.00000
  K3 K 0.50000 0.00000 0.50000 1.00000
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
  In2 In 0.50000 0.00000 0.00000 1.00000
  In3 In 0.00000 0.50000 0.00000 1.00000
  I1 I 0.24942 0.24942 0.24942 1.00000
  I2 I 0.75058 0.75058 0.75058 1.00000
  I3 I 0.76708 0.76708 0.23028 1.00000
  I4 I 0.23292 0.23292 0.76972 1.00000
  I5 I 0.23028 0.76708 0.76708 1.00000
  I6 I 0.76972 0.23292 0.23292 1.00000
  I7 I 0.76708 0.23028 0.76708 1.00000
  I8 I 0.23292 0.76972 0.23292 1.00000
Get direct link