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Ag(SnI)2

Alexandria ALEX

Alex-ID: agm002952783 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Ag(SnI)2
Alex-ID
agm002952783
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
320.84
ų
Cell a
7.6918
Å
Cell b
7.6918
Å
Cell c
5.4230
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag(SnI)2
I
4.00 · 40.0%
Sn
4.00 · 40.0%
Ag
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2957
eV/atom
Formation energy
-0.0133
eV/atom
Corrected total energy
-28.0471
eV
Raw total energy
-28.0471
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9264
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_35_spg127

Decomposition

Ag3Sn SnI2 Sn

Computed at

2017-06-27 09:29:56

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: agm002952783).

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 agm002952783
data_agm002952783
_cell_length_a     7.69179
_cell_length_b     7.69179
_cell_length_c     5.42295
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       320.84134
_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 0.19072 0.69072 0.50000 1.00000
  I2 I 0.69072 0.80928 0.50000 1.00000
  I3 I 0.80928 0.30928 0.50000 1.00000
  I4 I 0.30928 0.19072 0.50000 1.00000
  Sn1 Sn 0.33602 0.83602 0.00000 1.00000
  Sn2 Sn 0.83602 0.66398 0.00000 1.00000
  Sn3 Sn 0.66398 0.16398 0.00000 1.00000
  Sn4 Sn 0.16398 0.33602 0.00000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.50000 0.50000 0.00000 1.00000
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