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Tl3AgS2

Alexandria ALEX

Alex-ID: agm005598652 · Space group: Ibam (#72)

Basic Information

Formula
Tl3AgS2
Alex-ID
agm005598652
Elements
3
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
413.44
ų
Cell a
5.3880
Å
Cell b
7.9024
Å
Cell c
10.8239
Å
α angle
111.41
°
β angle
104.41
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3AgS2
Tl
6.00 · 50.0%
Ag
2.00 · 16.7%
S
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0837
eV/atom
Formation energy
-0.4088
eV/atom
Corrected total energy
-41.3159
eV
Raw total energy
-38.6621
eV

Electronic Structure

Indirect band gap
0.3700
eV
Direct band gap
0.3700
eV
DOS at Fermi level
0.0873
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_972_spg72

Decomposition

TlAgS Tl2S

Computed at

2023-08-25 03:55:59.033443

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: agm005598652).

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 agm005598652
data_agm005598652
_cell_length_a     5.38797
_cell_length_b     7.90245
_cell_length_c     10.82387
_cell_angle_alpha  111.41056
_cell_angle_beta   104.41200
_cell_angle_gamma  90.00000
_cell_volume       413.43892
_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
  Tl1 Tl 0.50000 0.25000 0.00000 1.00000
  Tl2 Tl 0.50000 0.75000 0.00000 1.00000
  Tl3 Tl 0.19175 0.44175 0.38351 1.00000
  Tl4 Tl 0.80825 0.05825 0.61649 1.00000
  Tl5 Tl 0.80825 0.55825 0.61649 1.00000
  Tl6 Tl 0.19175 0.94175 0.38351 1.00000
  Ag1 Ag 0.00000 0.50000 0.00000 1.00000
  Ag2 Ag 0.00000 0.00000 0.00000 1.00000
  S1 S 0.32252 0.60580 0.21161 1.00000
  S2 S 0.11091 0.89420 0.78839 1.00000
  S3 S 0.88909 0.10580 0.21161 1.00000
  S4 S 0.67748 0.39420 0.78839 1.00000
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