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Pt2S3Cl

Alexandria ALEX

Alex-ID: agm005691696 · Space group: R-3m (#166)

Basic Information

Formula
Pt2S3Cl
Alex-ID
agm005691696
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
271.95
ų
Cell a
7.2052
Å
Cell b
7.2052
Å
Cell c
7.3412
Å
α angle
60.61
°
β angle
60.61
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pt2S3Cl
Pt
4.00 · 33.3%
S
6.00 · 50.0%
Cl
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1642
eV/atom
Formation energy
-0.6247
eV/atom
Corrected total energy
-59.1214
eV
Raw total energy
-55.1406
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
7.7569
Total magnetisation
1.9978
μB

Additional Information

Prototype ID

AB2C3_2203_spg166

Decomposition

PtCl3 PtS PtS2

Computed at

2023-08-25 03:42:11.007658

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: agm005691696).

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 agm005691696
data_agm005691696
_cell_length_a     7.20516
_cell_length_b     7.20516
_cell_length_c     7.34124
_cell_angle_alpha  60.60957
_cell_angle_beta   60.60957
_cell_angle_gamma  60.00065
_cell_volume       271.94687
_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
  Pt2 Pt 0.50000 0.00000 0.00000 1.00000
  Pt3 Pt 0.50000 0.50000 0.00000 1.00000
  Pt4 Pt 0.00000 0.50000 0.00000 1.00000
  S1 S 0.23391 0.73023 0.80197 1.00000
  S2 S 0.73023 0.23391 0.80197 1.00000
  S3 S 0.23391 0.23391 0.80197 1.00000
  S4 S 0.26977 0.76609 0.19803 1.00000
  S5 S 0.76609 0.26977 0.19803 1.00000
  S6 S 0.76609 0.76609 0.19803 1.00000
  Cl1 Cl 0.25003 0.25003 0.24994 1.00000
  Cl2 Cl 0.74997 0.74997 0.75006 1.00000
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