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Ag3(TeS2)2

Alexandria ALEX

Alex-ID: agm003340947 · Space group: C2/c (#15)

Basic Information

Formula
Ag3(TeS2)2
Alex-ID
agm003340947
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
544.17
ų
Cell a
8.5468
Å
Cell b
8.1687
Å
Cell c
8.1687
Å
α angle
107.31
°
β angle
91.17
°
γ angle
91.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag3(TeS2)2
Ag
6.00 · 33.3%
Te
4.00 · 22.2%
S
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1255
eV/atom
Formation energy
-0.1925
eV/atom
Corrected total energy
-66.1586
eV
Raw total energy
-60.8509
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7391
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_628_spg15

Decomposition

Ag2TeS3 Ag2Te Te

Computed at

2022-01-30 05:35:25.936834

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: agm003340947).

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 agm003340947
data_agm003340947
_cell_length_a     8.54682
_cell_length_b     8.16873
_cell_length_c     8.16873
_cell_angle_alpha  107.30550
_cell_angle_beta   91.16950
_cell_angle_gamma  91.16951
_cell_volume       544.17361
_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 0.90899 0.98705 0.15087 1.00000
  Ag2 Ag 0.59101 0.84913 0.01295 1.00000
  Ag3 Ag 0.09101 0.01295 0.84913 1.00000
  Ag4 Ag 0.40899 0.15087 0.98705 1.00000
  Ag5 Ag 0.25000 0.60252 0.39748 1.00000
  Ag6 Ag 0.75000 0.39748 0.60252 1.00000
  Te1 Te 0.46008 0.23187 0.46699 1.00000
  Te2 Te 0.03992 0.53301 0.76813 1.00000
  Te3 Te 0.53992 0.76813 0.53301 1.00000
  Te4 Te 0.96008 0.46699 0.23187 1.00000
  S1 S 0.44275 0.94471 0.26943 1.00000
  S2 S 0.05725 0.73057 0.05529 1.00000
  S3 S 0.55725 0.05529 0.73057 1.00000
  S4 S 0.94275 0.26943 0.94471 1.00000
  S5 S 0.94261 0.25094 0.38995 1.00000
  S6 S 0.55739 0.61005 0.74906 1.00000
  S7 S 0.05739 0.74906 0.61005 1.00000
  S8 S 0.44261 0.38995 0.25094 1.00000
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