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K2U(PdS2)2

Alexandria ALEX

Alex-ID: agm004560065 · Space group: C2/m (#12)

Basic Information

Formula
K2U(PdS2)2
Alex-ID
agm004560065
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
206.23
ų
Cell a
3.9681
Å
Cell b
7.6159
Å
Cell c
7.5168
Å
α angle
109.01
°
β angle
105.30
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2U(PdS2)2
K
2.00 · 22.2%
U
1.00 · 11.1%
Pd
2.00 · 22.2%
S
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0179
eV/atom
Formation energy
-1.3469
eV/atom
Corrected total energy
-52.5099
eV
Raw total energy
-49.8561
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0199
eV
DOS at Fermi level
3.3024
Total magnetisation
0.7666
μB

Additional Information

Prototype ID

AB2C2D4_0_spg12

Decomposition

K2Pd3S4 KUPdS3 K3US4 UPd8

Computed at

2022-06-19 21:38:04.329667

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: agm004560065).

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 agm004560065
data_agm004560065
_cell_length_a     3.96815
_cell_length_b     7.61593
_cell_length_c     7.51682
_cell_angle_alpha  109.01278
_cell_angle_beta   105.30463
_cell_angle_gamma  90.00000
_cell_volume       206.23414
_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 0.13543 0.57261 0.27085 1.00000
  K2 K 0.86457 0.42739 0.72915 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.68105 0.00346 0.36209 1.00000
  Pd2 Pd 0.31895 0.99654 0.63791 1.00000
  S1 S 0.18939 0.18531 0.37879 1.00000
  S2 S 0.81061 0.81469 0.62121 1.00000
  S3 S 0.51317 0.76844 0.02634 1.00000
  S4 S 0.48683 0.23156 0.97366 1.00000
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