Navigation

HEAS Data Platform · Materials Science Database

TlAgS5

Alexandria ALEX

Alex-ID: agm005756616 · Space group: C2/c (#15)

Basic Information

Formula
TlAgS5
Alex-ID
agm005756616
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
443.86
ų
Cell a
9.4908
Å
Cell b
9.4795
Å
Cell c
5.8120
Å
α angle
97.78
°
β angle
97.68
°
γ angle
118.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlAgS5
Tl
2.00 · 14.3%
Ag
2.00 · 14.3%
S
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0718
eV/atom
Formation energy
-0.4688
eV/atom
Corrected total energy
-58.2731
eV
Raw total energy
-51.6385
eV

Electronic Structure

Indirect band gap
0.4446
eV
Direct band gap
0.4519
eV
DOS at Fermi level
0.1052
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_1248_spg15

Decomposition

AgS2 Tl2S5 AgS9

Computed at

2023-07-15 06:05:03.045626

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: agm005756616).

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 agm005756616
data_agm005756616
_cell_length_a     9.49079
_cell_length_b     9.47950
_cell_length_c     5.81204
_cell_angle_alpha  97.77873
_cell_angle_beta   97.67650
_cell_angle_gamma  118.39169
_cell_volume       443.86179
_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 0.77646 0.72359 0.25010 1.00000
  Tl2 Tl 0.22354 0.27641 0.74990 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.50000 0.50000 0.50000 1.00000
  S1 S 0.10221 0.50866 0.12959 1.00000
  S2 S 0.81834 0.98926 0.66224 1.00000
  S3 S 0.00818 0.60216 0.62977 1.00000
  S4 S 0.40783 0.09147 0.24905 1.00000
  S5 S 0.51121 0.68187 0.83878 1.00000
  S6 S 0.48879 0.31813 0.16122 1.00000
  S7 S 0.59217 0.90853 0.75095 1.00000
  S8 S 0.99182 0.39784 0.37023 1.00000
  S9 S 0.18166 0.01074 0.33776 1.00000
  S10 S 0.89779 0.49134 0.87041 1.00000
Get direct link