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Ag5SnCl12

Alexandria ALEX

Alex-ID: agm065257571 · Space group: P-1 (#2)

Basic Information

Formula
Ag5SnCl12
Alex-ID
agm065257571
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
505.87
ų
Cell a
6.6608
Å
Cell b
6.6338
Å
Cell c
12.7798
Å
α angle
101.22
°
β angle
88.56
°
γ angle
113.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag5SnCl12
Ag
5.00 · 27.8%
Sn
1.00 · 5.6%
Cl
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0157
eV/atom
Formation energy
-0.9120
eV/atom
Corrected total energy
-49.7212
eV
Raw total energy
-49.7212
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0217
eV
DOS at Fermi level
9.8987
Total magnetisation
2.5170
μB

Additional Information

Prototype ID

AB5C12_78_spg2

Decomposition

Ag3Cl4 AgCl2 SnCl4

Computed at

2025-02-23 00:56:31

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: agm065257571).

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 agm065257571
data_agm065257571
_cell_length_a     6.66085
_cell_length_b     6.63378
_cell_length_c     12.77980
_cell_angle_alpha  101.22071
_cell_angle_beta   88.56393
_cell_angle_gamma  113.80667
_cell_volume       505.87073
_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 0.00000 0.50000 0.50000 1.00000
  Ag2 Ag 0.66663 0.83327 0.49962 1.00000
  Ag3 Ag 0.33337 0.16673 0.50038 1.00000
  Ag4 Ag 0.64271 0.32228 0.98158 1.00000
  Ag5 Ag 0.35729 0.67772 0.01842 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.96001 0.82862 0.61519 1.00000
  Cl2 Cl 0.03999 0.17138 0.38481 1.00000
  Cl3 Cl 0.02579 0.75612 0.11686 1.00000
  Cl4 Cl 0.97421 0.24388 0.88314 1.00000
  Cl5 Cl 0.72198 0.07410 0.11482 1.00000
  Cl6 Cl 0.69410 0.66613 0.88866 1.00000
  Cl7 Cl 0.30590 0.33387 0.11134 1.00000
  Cl8 Cl 0.27802 0.92590 0.88518 1.00000
  Cl9 Cl 0.37373 0.83810 0.38361 1.00000
  Cl10 Cl 0.70673 0.50424 0.38351 1.00000
  Cl11 Cl 0.29327 0.49576 0.61649 1.00000
  Cl12 Cl 0.62627 0.16190 0.61639 1.00000
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