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Pt2SeS3

Alexandria ALEX

Alex-ID: agm005691663 · Space group: C2/m (#12)

Basic Information

Formula
Pt2SeS3
Alex-ID
agm005691663
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
280.03
ų
Cell a
3.6175
Å
Cell b
8.2268
Å
Cell c
9.8137
Å
α angle
87.85
°
β angle
79.38
°
γ angle
77.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pt2SeS3
Pt
4.00 · 33.3%
Se
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0054
eV/atom
Formation energy
-0.6787
eV/atom
Corrected total energy
-64.2425
eV
Raw total energy
-60.2617
eV

Electronic Structure

Indirect band gap
1.1419
eV
Direct band gap
1.2744
eV
DOS at Fermi level
-0.0064
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2417_spg12

Decomposition

PtS2 PtSe2

Computed at

2023-08-25 04:33:58.100530

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: agm005691663).

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 agm005691663
data_agm005691663
_cell_length_a     3.61749
_cell_length_b     8.22679
_cell_length_c     9.81370
_cell_angle_alpha  87.85246
_cell_angle_beta   79.37921
_cell_angle_gamma  77.29919
_cell_volume       280.03035
_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 0.87213 0.38326 0.87249 1.00000
  Pt2 Pt 0.12787 0.61674 0.12751 1.00000
  Pt3 Pt 0.62540 0.13071 0.61848 1.00000
  Pt4 Pt 0.37460 0.86929 0.38152 1.00000
  Se1 Se 0.43589 0.43156 0.69666 1.00000
  Se2 Se 0.56411 0.56844 0.30334 1.00000
  S1 S 0.05701 0.10403 0.78196 1.00000
  S2 S 0.94299 0.89597 0.21804 1.00000
  S3 S 0.68663 0.66114 0.96560 1.00000
  S4 S 0.31337 0.33886 0.03440 1.00000
  S5 S 0.80586 0.84329 0.54499 1.00000
  S6 S 0.19414 0.15671 0.45501 1.00000
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