Navigation

HEAS Data Platform · Materials Science Database

HPtS2

Alexandria ALEX

Alex-ID: agm005773786 · Space group: P2_1/m (#11)

Basic Information

Formula
HPtS2
Alex-ID
agm005773786
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
156.17
ų
Cell a
3.5290
Å
Cell b
7.3975
Å
Cell c
6.0537
Å
α angle
81.19
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HPtS2
H
2.00 · 25.0%
Pt
2.00 · 25.0%
S
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1075
eV/atom
Formation energy
-0.5472
eV/atom
Corrected total energy
-39.5426
eV
Raw total energy
-36.8888
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3231
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_8918_spg11

Decomposition

PtS2 H2S PtS

Computed at

2023-07-10 11:57:58.450329

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: agm005773786).

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 agm005773786
data_agm005773786
_cell_length_a     3.52896
_cell_length_b     7.39745
_cell_length_c     6.05368
_cell_angle_alpha  81.18608
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       156.16680
_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
  H1 H 0.25000 0.24362 0.05820 1.00000
  H2 H 0.75000 0.75638 0.94180 1.00000
  Pt1 Pt 0.25000 0.80070 0.54255 1.00000
  Pt2 Pt 0.75000 0.19930 0.45745 1.00000
  S1 S 0.75000 0.89905 0.30186 1.00000
  S2 S 0.25000 0.34285 0.23146 1.00000
  S3 S 0.75000 0.65715 0.76854 1.00000
  S4 S 0.25000 0.10095 0.69814 1.00000
Get direct link