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In4SnI6

Alexandria ALEX

Alex-ID: agm030374489 · Space group: R-3c (#167)

Alexandria Database API

Basic Information

Formula
In4SnI6
Alex-ID
agm030374489
Elements
3
Sites
22
Space group
R-3c (#167)
Crystal system
trigonal
Volume
918.80
ų
Cell a
9.7217
Å
Cell b
9.7217
Å
Cell c
9.7217
Å
α angle
90.24
°
β angle
90.24
°
γ angle
90.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In4SnI6
In
8.00 · 36.4%
Sn
2.00 · 9.1%
I
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0232
eV/atom
Formation energy
-0.4382
eV/atom
Corrected total energy
-58.4041
eV
Raw total energy
-58.4041
eV

Electronic Structure

Indirect band gap
2.0080
eV
Direct band gap
2.1158
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_513_spg12

Decomposition

SnI2 InI

Computed at

2024-11-15 01:45:24.751959

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: agm030374489).

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 agm030374489
data_agm030374489
_cell_length_a     9.72173
_cell_length_b     9.72173
_cell_length_c     9.72173
_cell_angle_alpha  90.23809
_cell_angle_beta   90.23809
_cell_angle_gamma  90.23809
_cell_volume       918.79523
_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
  In1 In 0.75000 0.14075 0.35925 1.00000
  In2 In 0.85925 0.64075 0.25000 1.00000
  In3 In 0.64075 0.25000 0.85925 1.00000
  In4 In 0.25000 0.25000 0.25000 1.00000
  In5 In 0.75000 0.75000 0.75000 1.00000
  In6 In 0.35925 0.75000 0.14075 1.00000
  In7 In 0.14075 0.35925 0.75000 1.00000
  In8 In 0.25000 0.85925 0.64075 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sn2 Sn 0.50000 0.50000 0.50000 1.00000
  I1 I 0.57456 0.81198 0.44220 1.00000
  I2 I 0.55780 0.42544 0.18802 1.00000
  I3 I 0.68802 0.92544 0.05780 1.00000
  I4 I 0.18802 0.55780 0.42544 1.00000
  I5 I 0.07456 0.94220 0.31198 1.00000
  I6 I 0.94220 0.31198 0.07456 1.00000
  I7 I 0.05780 0.68802 0.92544 1.00000
  I8 I 0.92544 0.05780 0.68802 1.00000
  I9 I 0.81198 0.44220 0.57456 1.00000
  I10 I 0.31198 0.07456 0.94220 1.00000
  I11 I 0.44220 0.57456 0.81198 1.00000
  I12 I 0.42544 0.18802 0.55780 1.00000
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