Navigation

HEAS Data Platform · Materials Science Database

Ag6TeS2

Alexandria ALEX

Alex-ID: agm005709036 · Space group: C2/c (#15)

Basic Information

Formula
Ag6TeS2
Alex-ID
agm005709036
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
401.69
ų
Cell a
9.1587
Å
Cell b
8.3616
Å
Cell c
8.3616
Å
α angle
49.55
°
β angle
120.93
°
γ angle
120.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag6TeS2
Ag
12.00 · 66.7%
Te
2.00 · 11.1%
S
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0251
eV/atom
Formation energy
-0.1707
eV/atom
Corrected total energy
-60.0813
eV
Raw total energy
-57.4275
eV

Electronic Structure

Indirect band gap
0.1368
eV
Direct band gap
0.2792
eV
DOS at Fermi level
0.6046
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_3193_spg15

Decomposition

Ag2S Ag2Te

Computed at

2023-07-09 16:46:44.531386

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: agm005709036).

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 agm005709036
data_agm005709036
_cell_length_a     9.15866
_cell_length_b     8.36158
_cell_length_c     8.36158
_cell_angle_alpha  49.55420
_cell_angle_beta   120.93218
_cell_angle_gamma  120.93217
_cell_volume       401.69415
_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 0.56745 0.43475 0.35248 1.00000
  Ag2 Ag 0.93255 0.64752 0.56525 1.00000
  Ag3 Ag 0.43255 0.56525 0.64752 1.00000
  Ag4 Ag 0.06745 0.35248 0.43475 1.00000
  Ag5 Ag 0.80129 0.14715 0.67523 1.00000
  Ag6 Ag 0.69871 0.32477 0.85285 1.00000
  Ag7 Ag 0.19871 0.85285 0.32477 1.00000
  Ag8 Ag 0.30129 0.67523 0.14715 1.00000
  Ag9 Ag 0.07988 0.26410 0.00791 1.00000
  Ag10 Ag 0.42012 0.99209 0.73590 1.00000
  Ag11 Ag 0.92012 0.73590 0.99209 1.00000
  Ag12 Ag 0.57988 0.00791 0.26410 1.00000
  Te1 Te 0.25000 0.07434 0.92566 1.00000
  Te2 Te 0.75000 0.92566 0.07434 1.00000
  S1 S 0.25459 0.27566 0.36150 1.00000
  S2 S 0.24541 0.63850 0.72434 1.00000
  S3 S 0.74541 0.72434 0.63850 1.00000
  S4 S 0.75459 0.36150 0.27566 1.00000
Get direct link