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TiAg5S4

Alexandria ALEX

Alex-ID: agm003655441 · Space group: C2/m (#12)

Basic Information

Formula
TiAg5S4
Alex-ID
agm003655441
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
187.10
ų
Cell a
3.6084
Å
Cell b
6.5398
Å
Cell c
8.1954
Å
α angle
82.82
°
β angle
102.72
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiAg5S4
Ti
1.00 · 10.0%
Ag
5.00 · 50.0%
S
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1326
eV/atom
Formation energy
-0.5478
eV/atom
Corrected total energy
-44.1385
eV
Raw total energy
-41.4846
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9265
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB4C5_171_spg12

Decomposition

Ti(AgS)4 Ag

Computed at

2022-04-08 04:12:02.172396

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: agm003655441).

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 agm003655441
data_agm003655441
_cell_length_a     3.60837
_cell_length_b     6.53984
_cell_length_c     8.19536
_cell_angle_alpha  82.82253
_cell_angle_beta   102.71767
_cell_angle_gamma  90.00000
_cell_volume       187.09695
_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
  Ti1 Ti 0.50000 0.00000 0.00000 1.00000
  Ag1 Ag 0.18749 0.42822 0.37498 1.00000
  Ag2 Ag 0.20890 0.86535 0.41780 1.00000
  Ag3 Ag 0.79110 0.13465 0.58220 1.00000
  Ag4 Ag 0.50000 0.50000 0.00000 1.00000
  Ag5 Ag 0.81251 0.57178 0.62502 1.00000
  S1 S 0.62688 0.18381 0.25375 1.00000
  S2 S 0.93893 0.23412 0.87786 1.00000
  S3 S 0.37312 0.81619 0.74625 1.00000
  S4 S 0.06107 0.76588 0.12214 1.00000
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