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Ag4TeS2

Alexandria ALEX

Alex-ID: agm003458992 · Space group: Fd-3m (#227)

Basic Information

Formula
Ag4TeS2
Alex-ID
agm003458992
Elements
3
Sites
14
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
340.54
ų
Cell a
7.8365
Å
Cell b
7.8366
Å
Cell c
7.8408
Å
α angle
119.98
°
β angle
119.96
°
γ angle
90.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag4TeS2
Ag
8.00 · 57.1%
Te
2.00 · 14.3%
S
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1284
eV/atom
Formation energy
-0.1026
eV/atom
Corrected total energy
-47.0398
eV
Raw total energy
-44.3860
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
9.1696
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_6_spg74

Decomposition

Ag2S Ag2TeS3 Ag2Te

Computed at

2022-02-19 22:21:32.237503

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: agm003458992).

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 agm003458992
data_agm003458992
_cell_length_a     7.83654
_cell_length_b     7.83665
_cell_length_c     7.84083
_cell_angle_alpha  119.97835
_cell_angle_beta   119.95529
_cell_angle_gamma  90.09716
_cell_volume       340.54036
_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 0.85878 0.14170 0.28246 1.00000
  Ag2 Ag 0.39122 0.60826 0.21760 1.00000
  Ag3 Ag 0.85899 0.57611 0.71739 1.00000
  Ag4 Ag 0.85814 0.14106 0.71738 1.00000
  Ag5 Ag 0.42391 0.14100 0.28276 1.00000
  Ag6 Ag 0.39091 0.17383 0.78255 1.00000
  Ag7 Ag 0.39183 0.60902 0.78258 1.00000
  Ag8 Ag 0.82621 0.60901 0.21728 1.00000
  Te1 Te 0.25001 0.74990 0.50000 1.00000
  Te2 Te 0.00000 0.00012 0.00000 1.00000
  S1 S 0.62497 0.37501 0.75000 1.00000
  S2 S 0.62501 0.87497 0.25000 1.00000
  S3 S 0.62501 0.37499 0.24999 1.00000
  S4 S 0.12500 0.37503 0.75001 1.00000
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