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SnSe2I

Alexandria ALEX

Alex-ID: agm002888902 · Space group: I-42d (#122)

Basic Information

Formula
SnSe2I
Alex-ID
agm002888902
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
266.85
ų
Cell a
7.7467
Å
Cell b
7.7467
Å
Cell c
7.0554
Å
α angle
56.70
°
β angle
56.70
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnSe2I
I
2.00 · 25.0%
Sn
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.3435
eV/atom
Formation energy
0.0231
eV/atom
Corrected total energy
-24.8838
eV
Raw total energy
-24.8838
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.0587
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_33_spg122

Decomposition

SnSe2 Se SnI2

Computed at

2015-03-25 22:59:10

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: agm002888902).

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 agm002888902
data_agm002888902
_cell_length_a     7.74674
_cell_length_b     7.74674
_cell_length_c     7.05537
_cell_angle_alpha  56.70181
_cell_angle_beta   56.70181
_cell_angle_gamma  90.00000
_cell_volume       266.84908
_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
  I1 I 0.00000 0.00000 0.00000 1.00000
  I2 I 0.75000 0.25000 0.50000 1.00000
  Sn1 Sn 0.50000 0.50000 0.00000 1.00000
  Sn2 Sn 0.25000 0.75000 0.50000 1.00000
  Se1 Se 0.56190 0.12500 0.25000 1.00000
  Se2 Se 0.18810 0.62500 0.25000 1.00000
  Se3 Se 0.37500 0.43810 0.75000 1.00000
  Se4 Se 0.87500 0.81190 0.75000 1.00000
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