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PtSCl2

Alexandria ALEX

Alex-ID: agm002883151 · Space group: I4_1/amd (#141)

Basic Information

Formula
PtSCl2
Alex-ID
agm002883151
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
226.24
ų
Cell a
10.0811
Å
Cell b
10.0811
Å
Cell c
7.4679
Å
α angle
47.55
°
β angle
47.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PtSCl2
S
2.00 · 25.0%
Pt
2.00 · 25.0%
Cl
4.00 · 50.0%

Energy & Stability

Energy above hull
0.5569
eV/atom
Formation energy
-0.2672
eV/atom
Corrected total energy
-27.5839
eV
Raw total energy
-26.2570
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0116
eV
DOS at Fermi level
7.7422
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC2_317_spg122

Decomposition

PtCl4 PtS2

Computed at

2016-02-07 14:24:37

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: agm002883151).

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 agm002883151
data_agm002883151
_cell_length_a     10.08106
_cell_length_b     10.08106
_cell_length_c     7.46792
_cell_angle_alpha  47.54915
_cell_angle_beta   47.54915
_cell_angle_gamma  90.00000
_cell_volume       226.24379
_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
  S1 S 0.50000 0.50000 0.00000 1.00000
  S2 S 0.25000 0.75000 0.50000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.75000 0.25000 0.50000 1.00000
  Cl1 Cl 0.87501 0.12500 0.25000 1.00000
  Cl2 Cl 0.87499 0.62500 0.25000 1.00000
  Cl3 Cl 0.37500 0.12499 0.75000 1.00000
  Cl4 Cl 0.87500 0.12501 0.75000 1.00000
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