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K(Pd3S)2

Alexandria ALEX

Alex-ID: agm097902144 · Space group: P-1 (#2)

Basic Information

Formula
K(Pd3S)2
Alex-ID
agm097902144
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
180.31
ų
Cell a
4.5450
Å
Cell b
5.0168
Å
Cell c
8.4414
Å
α angle
95.80
°
β angle
75.94
°
γ angle
78.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(Pd3S)2
K
1.00 · 11.1%
Pd
6.00 · 66.7%
S
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1135
eV/atom
Formation energy
-0.3904
eV/atom
Corrected total energy
-44.0280
eV
Raw total energy
-42.7011
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6939
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_3884_spg2

Decomposition

K2Pd3S4 Pd

Computed at

2025-04-07 06:59:51

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: agm097902144).

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 agm097902144
data_agm097902144
_cell_length_a     4.54502
_cell_length_b     5.01675
_cell_length_c     8.44138
_cell_angle_alpha  95.80244
_cell_angle_beta   75.94291
_cell_angle_gamma  78.02711
_cell_volume       180.30618
_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 0.61014 0.38757 0.80416 1.00000
  Pd1 Pd 0.67829 0.95798 0.11518 1.00000
  Pd2 Pd 0.33464 0.34281 0.39782 1.00000
  Pd3 Pd 0.54427 0.81995 0.49625 1.00000
  Pd4 Pd 0.11116 0.88909 0.30574 1.00000
  Pd5 Pd 0.11111 0.88922 0.80583 1.00000
  Pd6 Pd 0.88778 0.43533 0.21346 1.00000
  S1 S 0.20102 0.03682 0.05010 1.00000
  S2 S 0.02158 0.74122 0.56145 1.00000
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