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Tl4AgS4

Alexandria ALEX

Alex-ID: agm003597342 · Space group: I-42m (#121)

Basic Information

Formula
Tl4AgS4
Alex-ID
agm003597342
Elements
3
Sites
9
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
300.21
ų
Cell a
6.5376
Å
Cell b
6.5376
Å
Cell c
8.4088
Å
α angle
112.88
°
β angle
112.88
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl4AgS4
Tl
4.00 · 44.4%
Ag
1.00 · 11.1%
S
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1200
eV/atom
Formation energy
-0.4116
eV/atom
Corrected total energy
-32.5305
eV
Raw total energy
-29.8767
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5912
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_0_spg121

Decomposition

TlAgS Tl2S5 Tl2S

Computed at

2022-04-06 01:19:15.806109

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: agm003597342).

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 agm003597342
data_agm003597342
_cell_length_a     6.53763
_cell_length_b     6.53763
_cell_length_c     8.40881
_cell_angle_alpha  112.87593
_cell_angle_beta   112.87593
_cell_angle_gamma  90.00000
_cell_volume       300.21353
_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 0.00000 0.00000 1.00000
  Tl2 Tl 0.00000 0.50000 0.00000 1.00000
  Tl3 Tl 0.25770 0.25770 0.51539 1.00000
  Tl4 Tl 0.74230 0.74230 0.48461 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  S1 S 0.65816 0.65816 0.79550 1.00000
  S2 S 0.34184 0.86266 0.20450 1.00000
  S3 S 0.13734 0.13734 0.79550 1.00000
  S4 S 0.86266 0.34184 0.20450 1.00000
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