Navigation

HEAS Data Platform · Materials Science Database

Ag3(TeS4)2

Alexandria ALEX

Alex-ID: agm005644723 · Space group: C2/m (#12)

Basic Information

Formula
Ag3(TeS4)2
Alex-ID
agm005644723
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
376.94
ų
Cell a
7.0177
Å
Cell b
8.8508
Å
Cell c
8.8509
Å
α angle
74.84
°
β angle
123.99
°
γ angle
123.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag3(TeS4)2
Ag
3.00 · 23.1%
Te
2.00 · 15.4%
S
8.00 · 61.5%

Energy & Stability

Energy above hull
0.2167
eV/atom
Formation energy
-0.1872
eV/atom
Corrected total energy
-50.2905
eV
Raw total energy
-44.9828
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3429
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_614_spg12

Decomposition

AgS9 Ag2TeS3 Te

Computed at

2023-06-16 11:30:53.917030

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: agm005644723).

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 agm005644723
data_agm005644723
_cell_length_a     7.01770
_cell_length_b     8.85080
_cell_length_c     8.85089
_cell_angle_alpha  74.83529
_cell_angle_beta   123.98556
_cell_angle_gamma  123.98536
_cell_volume       376.93756
_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 0.50000 0.00000 0.00000 1.00000
  Ag2 Ag 0.00000 0.15740 0.84260 1.00000
  Ag3 Ag 1.00000 0.84260 0.15740 1.00000
  Te1 Te 0.20904 0.37000 0.37000 1.00000
  Te2 Te 0.79096 0.63000 0.63000 1.00000
  S1 S 0.19800 0.56476 0.56476 1.00000
  S2 S 0.80200 0.43524 0.43524 1.00000
  S3 S 0.96842 0.12768 0.12768 1.00000
  S4 S 0.03158 0.87232 0.87232 1.00000
  S5 S 0.55229 0.58481 0.08758 1.00000
  S6 S 0.55229 0.08758 0.58481 1.00000
  S7 S 0.44771 0.91242 0.41519 1.00000
  S8 S 0.44771 0.41519 0.91242 1.00000
Get direct link