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TiAg2(RhS3)2

Alexandria ALEX

Alex-ID: agm004580304 · Space group: C2/m (#12)

Basic Information

Formula
TiAg2(RhS3)2
Alex-ID
agm004580304
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
212.76
ų
Cell a
5.8843
Å
Cell b
5.8843
Å
Cell c
7.6788
Å
α angle
102.83
°
β angle
102.83
°
γ angle
117.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiAg2(RhS3)2
Ti
1.00 · 9.1%
Ag
2.00 · 18.2%
Rh
2.00 · 18.2%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0722
eV/atom
Formation energy
-0.8849
eV/atom
Corrected total energy
-62.7991
eV
Raw total energy
-58.8184
eV

Electronic Structure

Indirect band gap
0.4337
eV
Direct band gap
0.6936
eV
DOS at Fermi level
-0.1811
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Rh2S3 Ti6AgS12 AgRhS2 Rh3S8

Computed at

2022-06-25 02:55:23.735896

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: agm004580304).

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 agm004580304
data_agm004580304
_cell_length_a     5.88426
_cell_length_b     5.88426
_cell_length_c     7.67879
_cell_angle_alpha  102.82566
_cell_angle_beta   102.82566
_cell_angle_gamma  117.64725
_cell_volume       212.76461
_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 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.81293 0.18707 0.00000 1.00000
  Ag2 Ag 0.18707 0.81293 0.00000 1.00000
  Rh1 Rh 0.33198 0.66802 0.50000 1.00000
  Rh2 Rh 0.66802 0.33198 0.50000 1.00000
  S1 S 0.78424 0.78424 0.70595 1.00000
  S2 S 0.11093 0.45531 0.69581 1.00000
  S3 S 0.21576 0.21576 0.29405 1.00000
  S4 S 0.45531 0.11093 0.69581 1.00000
  S5 S 0.88907 0.54469 0.30419 1.00000
  S6 S 0.54469 0.88907 0.30419 1.00000
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