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KH6PtS2

Alexandria ALEX

Alex-ID: agm007148448 · Space group: P1 (#1)

Basic Information

Formula
KH6PtS2
Alex-ID
agm007148448
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
160.69
ų
Cell a
5.5712
Å
Cell b
6.1845
Å
Cell c
5.9167
Å
α angle
89.93
°
β angle
103.68
°
γ angle
124.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KH6PtS2
K
1.00 · 10.0%
H
6.00 · 60.0%
Pt
1.00 · 10.0%
S
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1623
eV/atom
Formation energy
-0.3491
eV/atom
Corrected total energy
-38.3741
eV
Raw total energy
-37.0472
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5333
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1077_spg1

Decomposition

KPt2S3 H3S K2H6Pt PtS

Computed at

2024-01-28 05:19:11.371754

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: agm007148448).

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 agm007148448
data_agm007148448
_cell_length_a     5.57122
_cell_length_b     6.18453
_cell_length_c     5.91665
_cell_angle_alpha  89.93224
_cell_angle_beta   103.68302
_cell_angle_gamma  124.63796
_cell_volume       160.68737
_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
  K1 K 0.25547 0.00984 0.62583 1.00000
  H1 H 0.24764 0.13429 0.13657 1.00000
  H2 H 0.04343 0.34151 0.92126 1.00000
  H3 H 0.71232 0.43999 0.13224 1.00000
  H4 H 0.80490 0.85133 0.23746 1.00000
  H5 H 0.26307 0.48268 0.74738 1.00000
  H6 H 0.67184 0.82401 0.81379 1.00000
  Pt1 Pt 0.92156 0.09751 0.08078 1.00000
  S1 S 0.45020 0.61699 0.60522 1.00000
  S2 S 0.62957 0.20185 0.19947 1.00000
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