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Ti(PtS3)2

Alexandria ALEX

Alex-ID: agm005689062 · Space group: C2/m (#12)

Basic Information

Formula
Ti(PtS3)2
Alex-ID
agm005689062
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
198.59
ų
Cell a
3.5310
Å
Cell b
6.5906
Å
Cell c
10.2608
Å
α angle
119.10
°
β angle
90.00
°
γ angle
105.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti(PtS3)2
Ti
1.00 · 11.1%
Pt
2.00 · 22.2%
S
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0458
eV/atom
Formation energy
-1.0511
eV/atom
Corrected total energy
-54.2958
eV
Raw total energy
-50.3151
eV

Electronic Structure

Indirect band gap
0.6941
eV
Direct band gap
0.6971
eV
DOS at Fermi level
-0.1891
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1739_spg12

Decomposition

TiS2 PtS2

Computed at

2023-07-09 17:22:06.967139

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: agm005689062).

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 agm005689062
data_agm005689062
_cell_length_a     3.53104
_cell_length_b     6.59059
_cell_length_c     10.26077
_cell_angle_alpha  119.10183
_cell_angle_beta   90.00000
_cell_angle_gamma  105.53845
_cell_volume       198.59245
_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
  Pt1 Pt 0.66334 0.32668 0.82836 1.00000
  Pt2 Pt 0.33666 0.67332 0.17164 1.00000
  S1 S 0.01401 0.02803 0.74666 1.00000
  S2 S 0.68901 0.37803 0.07586 1.00000
  S3 S 0.31099 0.62197 0.92414 1.00000
  S4 S 0.65504 0.31009 0.58593 1.00000
  S5 S 0.34496 0.68991 0.41407 1.00000
  S6 S 0.98599 0.97197 0.25334 1.00000
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