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Ag7(TeS)2

Alexandria ALEX

Alex-ID: agm005569722 · Space group: C2/m (#12)

Basic Information

Formula
Ag7(TeS)2
Alex-ID
agm005569722
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
260.15
ų
Cell a
4.2506
Å
Cell b
9.7739
Å
Cell c
8.3137
Å
α angle
54.00
°
β angle
77.61
°
γ angle
68.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag7(TeS)2
Ag
7.00 · 63.6%
Te
2.00 · 18.2%
S
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0822
eV/atom
Formation energy
-0.0858
eV/atom
Corrected total energy
-35.4412
eV
Raw total energy
-34.1143
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5054
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_293_spg12

Decomposition

Ag2S Ag2TeS3 Ag2Te

Computed at

2023-06-05 03:13:46.407400

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: agm005569722).

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 agm005569722
data_agm005569722
_cell_length_a     4.25064
_cell_length_b     9.77394
_cell_length_c     8.31375
_cell_angle_alpha  53.99765
_cell_angle_beta   77.61208
_cell_angle_gamma  68.59494
_cell_volume       260.15109
_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 0.75973 0.91736 0.64428 1.00000
  Ag2 Ag 0.24027 0.43836 0.64428 1.00000
  Ag3 Ag 0.24027 0.08264 0.35572 1.00000
  Ag4 Ag 0.75973 0.56164 0.35572 1.00000
  Ag5 Ag 0.81229 0.39606 1.00000 1.00000
  Ag6 Ag 0.00000 0.00000 0.00000 1.00000
  Ag7 Ag 0.18771 0.60394 0.00000 1.00000
  Te1 Te 0.50000 0.69404 0.61192 1.00000
  Te2 Te 0.50000 0.30596 0.38808 1.00000
  S1 S 0.68112 0.83163 0.00000 1.00000
  S2 S 0.31888 0.16837 1.00000 1.00000
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