K2U(PdSe2)3

Alexandria ALEX

Alex-ID: agm078400945 · Space group: Fmmm (#69)

Alexandria Database API

Basic Information

Formula

K2U(PdSe2)3

Alex-ID

agm078400945

Elements

Sites

Space group

Fmmm (#69)

Crystal system

orthorhombic

Volume

664.09

Å³

Cell a

11.5434

Cell b

10.0534

Cell c

9.0998

α angle

73.94

β angle

56.82

γ angle

49.25

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K2U(PdSe2)3

4.00 · 16.7%

2.00 · 8.3%

6.00 · 25.0%

12.00 · 50.0%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-0.8537

eV/atom

Corrected total energy

-120.5187

Raw total energy

-120.5187

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0007

DOS at Fermi level

13.5567

Total magnetisation

3.9690

μB

Additional Information

Prototype ID

AB2C3D6_38_spg69

Decomposition

K2U(PdSe2)3

Computed at

2025-01-09 15:58:47

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: agm078400945).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm078400945
data_agm078400945
_cell_length_a     11.54338
_cell_length_b     10.05340
_cell_length_c     9.09984
_cell_angle_alpha  73.93640
_cell_angle_beta   56.81608
_cell_angle_gamma  49.24752
_cell_volume       664.09303
_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 0.17160 0.82840 0.17160 1.00000
  K2 K 0.82840 0.17160 0.82840 1.00000
  K3 K 0.25000 0.25000 0.25000 1.00000
  K4 K 0.75000 0.75000 0.75000 1.00000
  U1 U 0.33147 0.33147 0.66853 1.00000
  U2 U 0.66853 0.66853 0.33147 1.00000
  Pd1 Pd 0.99579 0.32628 0.00421 1.00000
  Pd2 Pd 0.00421 0.67372 0.99579 1.00000
  Pd3 Pd 0.32628 0.99579 0.67372 1.00000
  Pd4 Pd 0.67372 0.00421 0.32628 1.00000
  Pd5 Pd 0.66998 0.33002 0.33002 1.00000
  Pd6 Pd 0.33002 0.66998 0.66998 1.00000
  Se1 Se 0.32625 0.46957 0.90385 1.00000
  Se2 Se 0.67375 0.53043 0.09615 1.00000
  Se3 Se 0.46957 0.32625 0.30033 1.00000
  Se4 Se 0.53043 0.67375 0.69967 1.00000
  Se5 Se 0.30033 0.90385 0.46957 1.00000
  Se6 Se 0.69967 0.09615 0.53043 1.00000
  Se7 Se 0.90385 0.30033 0.32625 1.00000
  Se8 Se 0.09615 0.69967 0.67375 1.00000
  Se9 Se 0.31732 0.08832 0.91168 1.00000
  Se10 Se 0.68268 0.91168 0.08832 1.00000
  Se11 Se 0.08832 0.31732 0.68268 1.00000
  Se12 Se 0.91168 0.68268 0.31732 1.00000

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