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SrSnI

Alexandria ALEX

Alex-ID: agm005702899 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
SrSnI
Alex-ID
agm005702899
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
221.31
ų
Cell a
4.3464
Å
Cell b
4.3464
Å
Cell c
12.1115
Å
α angle
79.67
°
β angle
79.66
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrSnI
Sr
2.00 · 33.3%
Sn
2.00 · 33.3%
I
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0730
eV/atom
Formation energy
-1.0365
eV/atom
Corrected total energy
-20.7037
eV
Raw total energy
-20.7037
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
1.5144
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_253_spg139

Decomposition

Sr3Sn5 SrSn3 SrI2

Computed at

2023-06-18 11:46:33.126172

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: agm005702899).

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 agm005702899
data_agm005702899
_cell_length_a     4.34642
_cell_length_b     4.34642
_cell_length_c     12.11154
_cell_angle_alpha  79.66860
_cell_angle_beta   79.65786
_cell_angle_gamma  89.99983
_cell_volume       221.31462
_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 0.88099 0.88097 0.23805 1.00000
  Sr2 Sr 0.11901 0.11903 0.76195 1.00000
  Sn1 Sn 0.00000 0.50000 0.00000 1.00000
  Sn2 Sn 0.50000 0.00000 0.00000 1.00000
  I1 I 0.68202 0.68202 0.63596 1.00000
  I2 I 0.31798 0.31798 0.36404 1.00000
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