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Pt(SeS3)2

Alexandria ALEX

Alex-ID: agm005691983 · Space group: Immm (#71)

Basic Information

Formula
Pt(SeS3)2
Alex-ID
agm005691983
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
237.06
ų
Cell a
3.9970
Å
Cell b
8.4210
Å
Cell c
8.4213
Å
α angle
60.38
°
β angle
76.37
°
γ angle
76.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pt(SeS3)2
Pt
1.00 · 11.1%
Se
2.00 · 22.2%
S
6.00 · 66.7%

Energy & Stability

Energy above hull
0.5289
eV/atom
Formation energy
-0.0208
eV/atom
Corrected total energy
-38.0212
eV
Raw total energy
-34.0404
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
5.3052
Total magnetisation
0.4622
μB

Additional Information

Prototype ID

AB2C6_3283_spg71

Decomposition

PtS2 PtSe2 SeS7

Computed at

2023-07-09 18:23:20.391109

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: agm005691983).

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 agm005691983
data_agm005691983
_cell_length_a     3.99695
_cell_length_b     8.42098
_cell_length_c     8.42129
_cell_angle_alpha  60.37549
_cell_angle_beta   76.37015
_cell_angle_gamma  76.37323
_cell_volume       237.06378
_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
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.29817 0.70146 0.70146 1.00000
  Se2 Se 0.70183 0.29854 0.29854 1.00000
  S1 S 0.86234 0.51303 0.76075 1.00000
  S2 S 0.13766 0.23924 0.48697 1.00000
  S3 S 0.13766 0.48697 0.23925 1.00000
  S4 S 0.50000 0.15071 0.84927 1.00000
  S5 S 0.86234 0.76076 0.51303 1.00000
  S6 S 0.50000 0.84929 0.15073 1.00000
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