Ag5(SnS3)2

Alexandria ALEX

Alex-ID: agm005673173 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

Ag5(SnS3)2

Alex-ID

agm005673173

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

617.25

Å³

Cell a

8.1315

Cell b

8.1315

Cell c

12.8477

α angle

90.56

β angle

90.56

γ angle

46.61

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ag5(SnS3)2

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

Energy & Stability

Energy above hull

0.1028

eV/atom

Formation energy

-0.4158

eV/atom

Corrected total energy

-104.8643

Raw total energy

-96.9028

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

7.3123

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B5C6_64_spg15

Decomposition

Ag2SnS3 Ag

Computed at

2023-06-21 02:25:34.755334

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: agm005673173).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005673173
data_agm005673173
_cell_length_a     8.13151
_cell_length_b     8.13151
_cell_length_c     12.84768
_cell_angle_alpha  90.55734
_cell_angle_beta   90.55733
_cell_angle_gamma  46.60503
_cell_volume       617.24642
_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 0.72478 0.26005 0.00187 1.00000
  Ag2 Ag 0.73995 0.27522 0.49813 1.00000
  Ag3 Ag 0.27522 0.73995 0.99813 1.00000
  Ag4 Ag 0.26005 0.72478 0.50187 1.00000
  Ag5 Ag 0.80760 0.98123 0.67777 1.00000
  Ag6 Ag 0.01877 0.19240 0.82223 1.00000
  Ag7 Ag 0.19240 0.01877 0.32223 1.00000
  Ag8 Ag 0.98123 0.80760 0.17777 1.00000
  Ag9 Ag 0.28416 0.71584 0.75000 1.00000
  Ag10 Ag 0.71584 0.28416 0.25000 1.00000
  Sn1 Sn 0.18817 0.30751 0.59096 1.00000
  Sn2 Sn 0.69249 0.81183 0.90904 1.00000
  Sn3 Sn 0.81183 0.69249 0.40904 1.00000
  Sn4 Sn 0.30751 0.18817 0.09096 1.00000
  S1 S 0.08491 0.07855 0.62557 1.00000
  S2 S 0.92145 0.91509 0.87443 1.00000
  S3 S 0.91509 0.92145 0.37443 1.00000
  S4 S 0.07855 0.08491 0.12557 1.00000
  S5 S 0.43272 0.38726 0.63267 1.00000
  S6 S 0.61274 0.56728 0.86733 1.00000
  S7 S 0.56728 0.61274 0.36733 1.00000
  S8 S 0.38726 0.43272 0.13267 1.00000
  S9 S 0.79290 0.70048 0.60594 1.00000
  S10 S 0.29952 0.20710 0.89406 1.00000
  S11 S 0.20710 0.29952 0.39406 1.00000
  S12 S 0.70048 0.79290 0.10594 1.00000

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