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Zn2SnI6

Alexandria ALEX

Alex-ID: agm005677286 · Space group: C2/m (#12)

Basic Information

Formula
Zn2SnI6
Alex-ID
agm005677286
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
404.48
ų
Cell a
4.3307
Å
Cell b
8.2930
Å
Cell c
12.5266
Å
α angle
110.67
°
β angle
89.76
°
γ angle
105.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2SnI6
Zn
2.00 · 22.2%
Sn
1.00 · 11.1%
I
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0752
eV/atom
Formation energy
-0.4912
eV/atom
Corrected total energy
-20.2810
eV
Raw total energy
-20.2810
eV

Electronic Structure

Indirect band gap
1.8122
eV
Direct band gap
1.8124
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1968_spg12

Decomposition

SnI2 ZnI2

Computed at

2023-07-13 00:24:27.855322

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: agm005677286).

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 agm005677286
data_agm005677286
_cell_length_a     4.33072
_cell_length_b     8.29298
_cell_length_c     12.52664
_cell_angle_alpha  110.66733
_cell_angle_beta   89.75797
_cell_angle_gamma  105.09960
_cell_volume       404.48318
_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
  Zn1 Zn 0.78877 0.58723 0.27633 1.00000
  Zn2 Zn 0.21122 0.41276 0.72367 1.00000
  Sn1 Sn 0.00000 0.00000 1.00000 1.00000
  I1 I 0.33450 0.68153 0.41019 1.00000
  I2 I 0.66549 0.31846 0.58982 1.00000
  I3 I 0.14543 0.28758 0.88802 1.00000
  I4 I 0.60851 0.22241 0.19229 1.00000
  I5 I 0.85457 0.71243 0.11198 1.00000
  I6 I 0.39149 0.77759 0.80771 1.00000
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