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AgTeS

Alexandria ALEX

Alex-ID: agm005689446 · Space group: Imm2 (#44)

Basic Information

Formula
AgTeS
Alex-ID
agm005689446
Elements
3
Sites
6
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
174.65
ų
Cell a
4.2684
Å
Cell b
6.5033
Å
Cell c
7.3968
Å
α angle
116.08
°
β angle
106.77
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgTeS
Ag
2.00 · 33.3%
Te
2.00 · 33.3%
S
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1174
eV/atom
Formation energy
-0.1277
eV/atom
Corrected total energy
-21.0072
eV
Raw total energy
-19.6803
eV

Electronic Structure

Indirect band gap
0.3354
eV
Direct band gap
0.3627
eV
DOS at Fermi level
0.0232
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_11085_spg44

Decomposition

Ag2TeS3 Ag2Te Te

Computed at

2023-06-18 11:40:07.929607

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: agm005689446).

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 agm005689446
data_agm005689446
_cell_length_a     4.26842
_cell_length_b     6.50333
_cell_length_c     7.39677
_cell_angle_alpha  116.07872
_cell_angle_beta   106.77011
_cell_angle_gamma  90.00000
_cell_volume       174.64776
_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 0.18766 0.03676 0.37533 1.00000
  Ag2 Ag 0.81234 0.66143 0.62467 1.00000
  Te1 Te 0.00000 0.08557 0.00000 1.00000
  Te2 Te 0.50000 0.42325 1.00000 1.00000
  S1 S 0.66939 0.79791 0.33879 1.00000
  S2 S 0.33061 0.45912 0.66121 1.00000
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