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Ag2Sn3Te4

Alexandria ALEX

Alex-ID: agm005641990 · Space group: C2/m (#12)

Basic Information

Formula
Ag2Sn3Te4
Alex-ID
agm005641990
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
269.25
ų
Cell a
4.5640
Å
Cell b
7.7849
Å
Cell c
8.3406
Å
α angle
93.54
°
β angle
74.12
°
γ angle
72.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag2Sn3Te4
Ag
2.00 · 22.2%
Sn
3.00 · 33.3%
Te
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0354
eV/atom
Formation energy
-0.1747
eV/atom
Corrected total energy
-31.8498
eV
Raw total energy
-31.8498
eV

Electronic Structure

Indirect band gap
0.2488
eV
Direct band gap
0.4895
eV
DOS at Fermi level
0.0299
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_311_spg12

Decomposition

SnTe Ag2Te

Computed at

2023-06-26 16:17:19.242347

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: agm005641990).

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 agm005641990
data_agm005641990
_cell_length_a     4.56405
_cell_length_b     7.78488
_cell_length_c     8.34056
_cell_angle_alpha  93.54340
_cell_angle_beta   74.12106
_cell_angle_gamma  72.95424
_cell_volume       269.24660
_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 0.69945 0.98834 0.61276 1.00000
  Ag2 Ag 0.30055 0.01166 0.38724 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sn2 Sn 0.12121 0.50223 0.25535 1.00000
  Sn3 Sn 0.87879 0.49777 0.74465 1.00000
  Te1 Te 0.69644 0.23923 0.36788 1.00000
  Te2 Te 0.30356 0.76077 0.63212 1.00000
  Te3 Te 0.40866 0.27438 0.90830 1.00000
  Te4 Te 0.59134 0.72562 0.09170 1.00000
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