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SnTeI2

Alexandria ALEX

Alex-ID: agm005778065 · Space group: Ima2 (#46)

Basic Information

Formula
SnTeI2
Alex-ID
agm005778065
Elements
3
Sites
8
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
360.71
ų
Cell a
5.7235
Å
Cell b
8.4398
Å
Cell c
8.4398
Å
α angle
82.19
°
β angle
70.18
°
γ angle
70.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnTeI2
Sn
2.00 · 25.0%
Te
2.00 · 25.0%
I
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2366
eV/atom
Formation energy
-0.1462
eV/atom
Corrected total energy
-21.6588
eV
Raw total energy
-21.6588
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0342
eV
DOS at Fermi level
4.0761
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_9608_spg46

Decomposition

Te SnI2

Computed at

2023-07-13 14:25:39.118198

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: agm005778065).

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 agm005778065
data_agm005778065
_cell_length_a     5.72353
_cell_length_b     8.43978
_cell_length_c     8.43979
_cell_angle_alpha  82.19302
_cell_angle_beta   70.17917
_cell_angle_gamma  70.17916
_cell_volume       360.71261
_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 0.38335 0.47075 0.76255 1.00000
  Sn2 Sn 0.61665 0.73745 0.02925 1.00000
  Te1 Te 0.50000 0.39804 0.10196 1.00000
  Te2 Te 1.00000 0.39804 0.10196 1.00000
  I1 I 0.38338 0.88746 0.34578 1.00000
  I2 I 0.61662 0.15422 0.61254 1.00000
  I3 I 0.89650 0.58071 0.62628 1.00000
  I4 I 0.10350 0.87372 0.91929 1.00000
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