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Ag(SnI3)4

Alexandria ALEX

Alex-ID: agm099456161 · Space group: P1 (#1)

Basic Information

Formula
Ag(SnI3)4
Alex-ID
agm099456161
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
836.29
ų
Cell a
4.3821
Å
Cell b
15.5081
Å
Cell c
13.6094
Å
α angle
91.12
°
β angle
89.83
°
γ angle
64.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag(SnI3)4
Ag
1.00 · 5.9%
Sn
4.00 · 23.5%
I
12.00 · 70.6%

Energy & Stability

Energy above hull
0.0719
eV/atom
Formation energy
-0.3379
eV/atom
Corrected total energy
-43.2090
eV
Raw total energy
-43.2090
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7067
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_1365_spg1

Decomposition

SnI4 SnI2 AgI

Computed at

2025-04-21 20:37:02

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: agm099456161).

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 agm099456161
data_agm099456161
_cell_length_a     4.38213
_cell_length_b     15.50812
_cell_length_c     13.60940
_cell_angle_alpha  91.11841
_cell_angle_beta   89.83179
_cell_angle_gamma  64.75025
_cell_volume       836.28678
_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
  Ag1 Ag 0.63651 0.31039 0.11571 1.00000
  Sn1 Sn 0.64666 0.97607 0.03037 1.00000
  Sn2 Sn 0.81764 0.86493 0.62032 1.00000
  Sn3 Sn 0.13016 0.31837 0.85627 1.00000
  Sn4 Sn 0.91223 0.46505 0.59761 1.00000
  I1 I 0.55496 0.03711 0.31993 1.00000
  I2 I 0.08815 0.01675 0.61801 1.00000
  I3 I 0.94894 0.43470 0.06608 1.00000
  I4 I 0.39773 0.47290 0.79431 1.00000
  I5 I 0.85819 0.16721 0.93688 1.00000
  I6 I 0.42651 0.45642 0.44313 1.00000
  I7 I 0.33170 0.85312 0.11306 1.00000
  I8 I 0.56590 0.70041 0.62450 1.00000
  I9 I 0.26649 0.22460 0.23118 1.00000
  I10 I 0.22648 0.25584 0.63237 1.00000
  I11 I 0.85853 0.84124 0.39643 1.00000
  I12 I 0.83322 0.85488 0.85384 1.00000
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