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Ag2Sn5Cl12

Alexandria ALEX

Alex-ID: agm005645037 · Space group: C2/m (#12)

Basic Information

Formula
Ag2Sn5Cl12
Alex-ID
agm005645037
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
576.16
ų
Cell a
7.7413
Å
Cell b
9.6932
Å
Cell c
8.9660
Å
α angle
106.46
°
β angle
115.58
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag2Sn5Cl12
Ag
2.00 · 10.5%
Sn
5.00 · 26.3%
Cl
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0393
eV/atom
Formation energy
-1.2271
eV/atom
Corrected total energy
-64.0772
eV
Raw total energy
-64.0772
eV

Electronic Structure

Indirect band gap
2.1823
eV
Direct band gap
2.2851
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_286_spg12

Decomposition

SnCl2 AgCl

Computed at

2023-06-23 03:35:03.978411

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: agm005645037).

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 agm005645037
data_agm005645037
_cell_length_a     7.74132
_cell_length_b     9.69322
_cell_length_c     8.96596
_cell_angle_alpha  106.45639
_cell_angle_beta   115.57589
_cell_angle_gamma  90.00000
_cell_volume       576.16197
_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 0.20061 1.00000 0.00000 1.00000
  Ag2 Ag 0.79939 0.00000 1.00000 1.00000
  Sn1 Sn 0.66740 0.37586 0.33480 1.00000
  Sn2 Sn 0.68091 0.88986 0.36181 1.00000
  Sn3 Sn 0.00000 0.50000 0.00000 1.00000
  Sn4 Sn 0.31909 0.11014 0.63819 1.00000
  Sn5 Sn 0.33260 0.62414 0.66520 1.00000
  Cl1 Cl 0.02127 0.79182 0.04253 1.00000
  Cl2 Cl 0.89998 0.09017 0.34534 1.00000
  Cl3 Cl 0.44536 0.09017 0.34534 1.00000
  Cl4 Cl 0.88264 0.54856 0.28047 1.00000
  Cl5 Cl 0.39782 0.54856 0.28047 1.00000
  Cl6 Cl 0.50030 0.20654 0.00059 1.00000
  Cl7 Cl 0.49970 0.79346 0.99941 1.00000
  Cl8 Cl 0.11736 0.45144 0.71953 1.00000
  Cl9 Cl 0.60218 0.45144 0.71953 1.00000
  Cl10 Cl 0.10002 0.90983 0.65466 1.00000
  Cl11 Cl 0.55464 0.90983 0.65466 1.00000
  Cl12 Cl 0.97873 0.20818 0.95747 1.00000
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