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Ag4TeS4

Alexandria ALEX

Alex-ID: agm006046478 · Space group: Cmcm (#63)

Basic Information

Formula
Ag4TeS4
Alex-ID
agm006046478
Elements
3
Sites
18
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
420.44
ų
Cell a
6.7511
Å
Cell b
6.7511
Å
Cell c
9.2553
Å
α angle
90.00
°
β angle
90.00
°
γ angle
94.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag4TeS4
Ag
8.00 · 44.4%
Te
2.00 · 11.1%
S
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0918
eV/atom
Formation energy
-0.2336
eV/atom
Corrected total energy
-66.3184
eV
Raw total energy
-61.0108
eV

Electronic Structure

Indirect band gap
0.4625
eV
Direct band gap
0.6523
eV
DOS at Fermi level
0.2075
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_25_spg63

Decomposition

Ag2S Ag2TeS3

Computed at

2023-08-11 00:59:34.553910

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: agm006046478).

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 agm006046478
data_agm006046478
_cell_length_a     6.75114
_cell_length_b     6.75114
_cell_length_c     9.25526
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  94.65408
_cell_volume       420.44490
_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 0.18187 0.81813 0.50000 1.00000
  Ag2 Ag 0.18187 0.81813 0.00000 1.00000
  Ag3 Ag 0.55444 0.84435 0.75000 1.00000
  Ag4 Ag 0.15565 0.44556 0.25000 1.00000
  Ag5 Ag 0.84435 0.55444 0.75000 1.00000
  Ag6 Ag 0.44556 0.15565 0.25000 1.00000
  Ag7 Ag 0.81813 0.18187 0.00000 1.00000
  Ag8 Ag 0.81813 0.18187 0.50000 1.00000
  Te1 Te 0.27766 0.27766 0.75000 1.00000
  Te2 Te 0.72234 0.72234 0.25000 1.00000
  S1 S 0.22794 0.64099 0.75000 1.00000
  S2 S 0.35901 0.77206 0.25000 1.00000
  S3 S 0.21344 0.21344 0.47653 1.00000
  S4 S 0.21344 0.21344 0.02347 1.00000
  S5 S 0.78656 0.78656 0.52347 1.00000
  S6 S 0.78656 0.78656 0.97653 1.00000
  S7 S 0.77206 0.35901 0.25000 1.00000
  S8 S 0.64099 0.22794 0.75000 1.00000
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