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H4PtS

Alexandria ALEX

Alex-ID: agm006711529 · Space group: P-1 (#2)

Basic Information

Formula
H4PtS
Alex-ID
agm006711529
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
140.15
ų
Cell a
4.8402
Å
Cell b
4.8521
Å
Cell c
7.2109
Å
α angle
63.16
°
β angle
69.83
°
γ angle
73.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H4PtS
H
8.00 · 66.7%
Pt
2.00 · 16.7%
S
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1272
eV/atom
Formation energy
-0.1582
eV/atom
Corrected total energy
-48.2469
eV
Raw total energy
-46.9199
eV

Electronic Structure

Indirect band gap
0.5227
eV
Direct band gap
0.9780
eV
DOS at Fermi level
-0.0149
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_4930_spg2

Decomposition

H3S PtS H3Pt

Computed at

2025-05-27 17:07:33

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: agm006711529).

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 agm006711529
data_agm006711529
_cell_length_a     4.84016
_cell_length_b     4.85212
_cell_length_c     7.21088
_cell_angle_alpha  63.15973
_cell_angle_beta   69.82643
_cell_angle_gamma  73.47236
_cell_volume       140.14741
_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 0.11568 0.84731 0.08494 1.00000
  H2 H 0.88332 0.09313 0.91778 1.00000
  H3 H 0.50245 0.96843 0.00048 1.00000
  H4 H 0.49866 0.47168 0.00060 1.00000
  H5 H 0.98747 0.46798 0.72574 1.00000
  H6 H 0.92077 0.09720 0.25185 1.00000
  H7 H 0.07987 0.84402 0.74276 1.00000
  H8 H 0.01092 0.46792 0.27509 1.00000
  Pt1 Pt 0.61814 0.31606 0.80930 1.00000
  Pt2 Pt 0.38140 0.62364 0.19261 1.00000
  S1 S 0.76402 0.28055 0.36575 1.00000
  S2 S 0.23730 0.65526 0.63309 1.00000
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