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Sr3SnI2

Alexandria ALEX

Alex-ID: agm020031875 · Space group: C2/c (#15)

Basic Information

Formula
Sr3SnI2
Alex-ID
agm020031875
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
493.42
ų
Cell a
8.4149
Å
Cell b
8.4201
Å
Cell c
8.4324
Å
α angle
100.33
°
β angle
100.34
°
γ angle
118.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3SnI2
Sr
6.00 · 50.0%
Sn
2.00 · 16.7%
I
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0279
eV/atom
Formation energy
-1.1363
eV/atom
Corrected total energy
-37.9794
eV
Raw total energy
-37.9794
eV

Electronic Structure

Indirect band gap
0.4985
eV
Direct band gap
0.5552
eV
DOS at Fermi level
-0.3336
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1890_spg9

Decomposition

Sr2Sn SrI2

Computed at

2025-04-14 09:04:41

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: agm020031875).

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 agm020031875
data_agm020031875
_cell_length_a     8.41487
_cell_length_b     8.42010
_cell_length_c     8.43238
_cell_angle_alpha  100.32608
_cell_angle_beta   100.34360
_cell_angle_gamma  118.19210
_cell_volume       493.42033
_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
  Sr1 Sr 0.63709 0.77865 0.99717 1.00000
  Sr2 Sr 0.77863 0.63689 0.49752 1.00000
  Sr3 Sr 0.00000 0.50000 0.00000 1.00000
  Sr4 Sr 0.36291 0.22135 0.00283 1.00000
  Sr5 Sr 0.50000 0.00000 0.50000 1.00000
  Sr6 Sr 0.22137 0.36311 0.50248 1.00000
  Sn1 Sn 0.59573 0.40377 0.74998 1.00000
  Sn2 Sn 0.40427 0.59623 0.25002 1.00000
  I1 I 0.92065 0.07801 0.75080 1.00000
  I2 I 0.23740 0.76242 0.74988 1.00000
  I3 I 0.07935 0.92199 0.24920 1.00000
  I4 I 0.76260 0.23758 0.25012 1.00000
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