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Tl3Ag2WS6

Alexandria ALEX

Alex-ID: agm004640293 · Space group: C2/m (#12)

Basic Information

Formula
Tl3Ag2WS6
Alex-ID
agm004640293
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
272.42
ų
Cell a
6.7853
Å
Cell b
6.7853
Å
Cell c
7.1932
Å
α angle
99.20
°
β angle
99.20
°
γ angle
119.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3Ag2WS6
Tl
3.00 · 25.0%
Ag
2.00 · 16.7%
W
1.00 · 8.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1542
eV/atom
Formation energy
-0.5331
eV/atom
Corrected total energy
-56.9161
eV
Raw total energy
-52.9353
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9744
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

TlAgS Tl2WS4 Ag2S Tl2S5

Computed at

2022-06-29 23:05:48.528441

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: agm004640293).

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 agm004640293
data_agm004640293
_cell_length_a     6.78535
_cell_length_b     6.78535
_cell_length_c     7.19324
_cell_angle_alpha  99.20233
_cell_angle_beta   99.20233
_cell_angle_gamma  119.78826
_cell_volume       272.42428
_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 0.16427 0.83573 0.50000 1.00000
  Tl2 Tl 0.83573 0.16427 0.50000 1.00000
  Tl3 Tl 0.50000 0.50000 0.50000 1.00000
  Ag1 Ag 0.33336 0.66664 0.00000 1.00000
  Ag2 Ag 0.66664 0.33336 0.00000 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
  S1 S 0.93533 0.64022 0.80130 1.00000
  S2 S 0.76896 0.76896 0.20063 1.00000
  S3 S 0.06467 0.35978 0.19870 1.00000
  S4 S 0.64022 0.93533 0.80130 1.00000
  S5 S 0.23104 0.23104 0.79937 1.00000
  S6 S 0.35978 0.06467 0.19870 1.00000
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