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H2PtS8

Alexandria ALEX

Alex-ID: agm006033752 · Space group: P-1 (#2)

Basic Information

Formula
H2PtS8
Alex-ID
agm006033752
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
273.07
ų
Cell a
3.6071
Å
Cell b
9.6646
Å
Cell c
26.9988
Å
α angle
163.11
°
β angle
88.70
°
γ angle
91.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H2PtS8
H
2.00 · 18.2%
Pt
1.00 · 9.1%
S
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1848
eV/atom
Formation energy
-0.4144
eV/atom
Corrected total energy
-50.1451
eV
Raw total energy
-44.8374
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
7.3613
Total magnetisation
0.1391
μB

Additional Information

Prototype ID

AB2C8_938_spg2

Decomposition

PtS2 PtS11 H2S5

Computed at

2023-07-10 11:37:23.864636

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: agm006033752).

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 agm006033752
data_agm006033752
_cell_length_a     3.60705
_cell_length_b     9.66457
_cell_length_c     26.99878
_cell_angle_alpha  163.11260
_cell_angle_beta   88.69524
_cell_angle_gamma  91.98198
_cell_volume       273.07294
_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 0.08357 0.39562 0.36446 1.00000
  H2 H 0.91643 0.60438 0.63554 1.00000
  Pt1 Pt 0.50000 0.00000 0.00000 1.00000
  S1 S 0.51824 0.53268 0.24776 1.00000
  S2 S 0.46135 0.17551 0.71970 1.00000
  S3 S 0.76907 0.25617 0.29243 1.00000
  S4 S 0.99653 0.83873 0.09706 1.00000
  S5 S 0.23093 0.74383 0.70757 1.00000
  S6 S 0.53865 0.82449 0.28030 1.00000
  S7 S 0.48176 0.46732 0.75224 1.00000
  S8 S 0.00347 0.16127 0.90294 1.00000
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