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Na2In3SnI6

Alexandria ALEX

Alex-ID: agm004635470 · Space group: C2/m (#12)

Basic Information

Formula
Na2In3SnI6
Alex-ID
agm004635470
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
468.27
ų
Cell a
7.9037
Å
Cell b
7.9037
Å
Cell c
9.1246
Å
α angle
98.40
°
β angle
98.40
°
γ angle
120.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2In3SnI6
Na
2.00 · 16.7%
In
3.00 · 25.0%
Sn
1.00 · 8.3%
I
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1149
eV/atom
Formation energy
-0.5903
eV/atom
Corrected total energy
-31.3347
eV
Raw total energy
-31.3347
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3964
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Na6SnI8 InI Na2SnI4 Sn

Computed at

2022-06-27 22:46:30.513699

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: agm004635470).

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 agm004635470
data_agm004635470
_cell_length_a     7.90369
_cell_length_b     7.90369
_cell_length_c     9.12457
_cell_angle_alpha  98.39807
_cell_angle_beta   98.39807
_cell_angle_gamma  120.70017
_cell_volume       468.26548
_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
  Na1 Na 0.33510 0.66490 0.00000 1.00000
  Na2 Na 0.66490 0.33510 0.00000 1.00000
  In1 In 0.17113 0.82887 0.50000 1.00000
  In2 In 0.82887 0.17113 0.50000 1.00000
  In3 In 0.50000 0.50000 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  I1 I 0.92666 0.59516 0.77940 1.00000
  I2 I 0.74486 0.74486 0.22315 1.00000
  I3 I 0.07334 0.40484 0.22060 1.00000
  I4 I 0.59516 0.92666 0.77940 1.00000
  I5 I 0.25514 0.25514 0.77685 1.00000
  I6 I 0.40484 0.07334 0.22060 1.00000
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