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InPtS

Alexandria ALEX

Alex-ID: agm005653486 · Space group: P1 (#1)

Basic Information

Formula
InPtS
Alex-ID
agm005653486
Elements
3
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
122.71
ų
Cell a
4.9599
Å
Cell b
4.1657
Å
Cell c
6.1405
Å
α angle
82.28
°
β angle
102.01
°
γ angle
87.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InPtS
In
2.00 · 33.3%
Pt
2.00 · 33.3%
S
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1765
eV/atom
Formation energy
-0.5250
eV/atom
Corrected total energy
-29.1204
eV
Raw total energy
-27.7935
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4057
eV
DOS at Fermi level
1.9877
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_8726_spg1

Decomposition

In2Pt3 PtS In2S3

Computed at

2023-06-18 12:39:54.296058

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: agm005653486).

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 agm005653486
data_agm005653486
_cell_length_a     4.95992
_cell_length_b     4.16574
_cell_length_c     6.14045
_cell_angle_alpha  82.27651
_cell_angle_beta   102.00760
_cell_angle_gamma  87.95757
_cell_volume       122.70559
_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
  In1 In 0.37018 0.66093 0.06723 1.00000
  In2 In 0.41344 0.08133 0.53835 1.00000
  Pt1 Pt 0.79398 0.95109 0.92812 1.00000
  Pt2 Pt 0.07305 0.63133 0.38819 1.00000
  S1 S 0.95615 0.51934 0.75130 1.00000
  S2 S 0.76801 0.18223 0.25102 1.00000
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