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Sn2I2O

Alexandria ALEX

Alex-ID: agm003404643 · Space group: C2/m (#12)

Basic Information

Formula
Sn2I2O
Alex-ID
agm003404643
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
344.51
ų
Cell a
6.5181
Å
Cell b
7.4516
Å
Cell c
9.7379
Å
α angle
121.83
°
β angle
90.00
°
γ angle
115.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn2I2O
Sn
4.00 · 40.0%
I
4.00 · 40.0%
O
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0074
eV/atom
Formation energy
-0.9527
eV/atom
Corrected total energy
-41.6556
eV
Raw total energy
-40.2510
eV

Electronic Structure

Indirect band gap
1.8133
eV
Direct band gap
1.9132
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1446_spg12

Decomposition

SnI2 SnO

Computed at

2022-02-11 13:51:00.204039

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: agm003404643).

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 agm003404643
data_agm003404643
_cell_length_a     6.51809
_cell_length_b     7.45163
_cell_length_c     9.73788
_cell_angle_alpha  121.83105
_cell_angle_beta   90.00000
_cell_angle_gamma  115.93555
_cell_volume       344.50737
_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
  Sn1 Sn 0.20446 0.40892 0.63167 1.00000
  Sn2 Sn 0.79554 0.59108 0.36833 1.00000
  Sn3 Sn 0.44100 0.88199 0.11462 1.00000
  Sn4 Sn 0.55900 0.11801 0.88538 1.00000
  I1 I 0.68395 0.36790 0.58279 1.00000
  I2 I 0.31605 0.63210 0.41721 1.00000
  I3 I 0.09641 0.19281 0.85893 1.00000
  I4 I 0.90359 0.80719 0.14107 1.00000
  O1 O 0.38483 0.76966 0.85557 1.00000
  O2 O 0.61517 0.23034 0.14443 1.00000
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