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KHPdPtS2

Alexandria ALEX

Alex-ID: agm006352702 · Space group: P1 (#1)

Basic Information

Formula
KHPdPtS2
Alex-ID
agm006352702
Elements
5
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
136.33
ų
Cell a
4.2293
Å
Cell b
6.2243
Å
Cell c
5.2934
Å
α angle
96.92
°
β angle
91.29
°
γ angle
99.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KHPdPtS2
K
1.00 · 16.7%
H
1.00 · 16.7%
Pd
1.00 · 16.7%
Pt
1.00 · 16.7%
S
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1446
eV/atom
Formation energy
-0.6569
eV/atom
Corrected total energy
-27.8190
eV
Raw total energy
-26.4921
eV

Electronic Structure

Indirect band gap
0.2706
eV
Direct band gap
0.6056
eV
DOS at Fermi level
0.2104
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE2_5_spg6

Decomposition

K2PtS2 KPt2S3 K2Pd3S4 KHS HPd

Computed at

2024-02-26 15:56:10

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: agm006352702).

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 agm006352702
data_agm006352702
_cell_length_a     4.22929
_cell_length_b     6.22427
_cell_length_c     5.29336
_cell_angle_alpha  96.91905
_cell_angle_beta   91.29452
_cell_angle_gamma  99.42776
_cell_volume       136.33280
_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 0.72296 0.43620 0.23848 1.00000
  H1 H 0.33630 0.92401 0.55364 1.00000
  Pd1 Pd 0.30309 0.68694 0.72390 1.00000
  Pt1 Pt 0.65255 0.08817 0.70043 1.00000
  S1 S 0.19783 0.30228 0.70713 1.00000
  S2 S 0.83194 0.79025 0.82138 1.00000
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