Navigation

HEAS Data Platform · Materials Science Database

Ag3(SnTe2)2

Alexandria ALEX

Alex-ID: agm005649258 · Space group: C2/c (#15)

Basic Information

Formula
Ag3(SnTe2)2
Alex-ID
agm005649258
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
517.22
ų
Cell a
6.8850
Å
Cell b
8.6746
Å
Cell c
8.6746
Å
α angle
89.07
°
β angle
87.74
°
γ angle
87.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag3(SnTe2)2
Ag
6.00 · 33.3%
Sn
4.00 · 22.2%
Te
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0431
eV/atom
Formation energy
-0.1160
eV/atom
Corrected total energy
-60.3407
eV
Raw total energy
-60.3407
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
7.7844
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_212_spg15

Decomposition

Ag2SnTe3 SnTe Ag2Te

Computed at

2023-06-26 17:02:22.280634

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: agm005649258).

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 agm005649258
data_agm005649258
_cell_length_a     6.88501
_cell_length_b     8.67456
_cell_length_c     8.67464
_cell_angle_alpha  89.06608
_cell_angle_beta   87.73746
_cell_angle_gamma  87.73544
_cell_volume       517.22339
_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 0.93210 0.00975 0.25946 1.00000
  Ag2 Ag 0.56793 0.74054 0.99024 1.00000
  Ag3 Ag 0.06790 0.99025 0.74054 1.00000
  Ag4 Ag 0.43207 0.25946 0.00976 1.00000
  Ag5 Ag 0.24999 0.78051 0.21949 1.00000
  Ag6 Ag 0.75001 0.21949 0.78051 1.00000
  Sn1 Sn 0.43003 0.23934 0.49608 1.00000
  Sn2 Sn 0.06997 0.50392 0.76066 1.00000
  Sn3 Sn 0.56997 0.76066 0.50392 1.00000
  Sn4 Sn 0.93003 0.49608 0.23934 1.00000
  Te1 Te 0.52008 0.01467 0.23594 1.00000
  Te2 Te 0.97990 0.76406 0.98533 1.00000
  Te3 Te 0.47992 0.98533 0.76406 1.00000
  Te4 Te 0.02010 0.23594 0.01467 1.00000
  Te5 Te 0.99235 0.23804 0.49530 1.00000
  Te6 Te 0.50765 0.50470 0.76196 1.00000
  Te7 Te 0.00765 0.76196 0.50470 1.00000
  Te8 Te 0.49235 0.49530 0.23804 1.00000
Get direct link