Navigation

HEAS Data Platform · Materials Science Database

K2U(PdSe2)2

Alexandria ALEX

Alex-ID: agm004559617 · Space group: C2/m (#12)

Basic Information

Formula
K2U(PdSe2)2
Alex-ID
agm004559617
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
229.05
ų
Cell a
4.1082
Å
Cell b
7.9311
Å
Cell c
7.7199
Å
α angle
108.43
°
β angle
105.43
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2U(PdSe2)2
K
2.00 · 22.2%
U
1.00 · 11.1%
Pd
2.00 · 22.2%
Se
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0173
eV/atom
Formation energy
-0.9635
eV/atom
Corrected total energy
-46.5120
eV
Raw total energy
-46.5120
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
4.4386
Total magnetisation
0.8036
μB

Additional Information

Prototype ID

AB2C2D4_0_spg12

Decomposition

K3USe4 K2Pd3Se4 KUPdSe3 UPd8

Computed at

2022-06-19 14:44:26.545130

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: agm004559617).

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 agm004559617
data_agm004559617
_cell_length_a     4.10818
_cell_length_b     7.93113
_cell_length_c     7.71985
_cell_angle_alpha  108.43104
_cell_angle_beta   105.43109
_cell_angle_gamma  90.00000
_cell_volume       229.05225
_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 0.13560 0.57737 0.27120 1.00000
  K2 K 0.86440 0.42263 0.72880 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.67984 0.99446 0.35968 1.00000
  Pd2 Pd 0.32016 0.00554 0.64032 1.00000
  Se1 Se 0.19310 0.18836 0.38620 1.00000
  Se2 Se 0.80690 0.81164 0.61380 1.00000
  Se3 Se 0.51087 0.76061 0.02173 1.00000
  Se4 Se 0.48913 0.23939 0.97827 1.00000
Get direct link