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K2PdS2

Alexandria ALEX

Alex-ID: agm002181746 · Space group: Cmc2_1 (#36)

Basic Information

Formula
K2PdS2
Alex-ID
agm002181746
Elements
3
Sites
10
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
255.80
ų
Cell a
3.6705
Å
Cell b
6.1152
Å
Cell c
11.9468
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2PdS2
K
4.00 · 40.0%
S
4.00 · 40.0%
Pd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0122
eV/atom
Formation energy
-1.1571
eV/atom
Corrected total energy
-42.8748
eV
Raw total energy
-40.2209
eV

Electronic Structure

Indirect band gap
1.0819
eV
Direct band gap
1.5073
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_176_spg36

Decomposition

K2PdS2

Computed at

2018-06-10 02:40:23

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: agm002181746).

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 agm002181746
data_agm002181746
_cell_length_a     3.67050
_cell_length_b     6.11523
_cell_length_c     11.94684
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.45951
_cell_volume       255.80428
_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 0.42301 0.84605 0.88129 1.00000
  K2 K 0.57699 0.15395 0.38129 1.00000
  K3 K 0.82994 0.65968 0.58777 1.00000
  K4 K 0.17006 0.34032 0.08777 1.00000
  S1 S 0.55309 0.10601 0.64438 1.00000
  S2 S 0.44691 0.89399 0.14438 1.00000
  S3 S 0.70353 0.40701 0.85662 1.00000
  S4 S 0.29647 0.59299 0.35662 1.00000
  Pd1 Pd 0.12904 0.25810 0.74993 1.00000
  Pd2 Pd 0.87096 0.74190 0.24993 1.00000
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