Navigation

HEAS Data Platform · Materials Science Database

K2Pd

Alexandria ALEX

Alex-ID: agm002155366 · Space group: I4/mcm (#140)

Basic Information

Formula
K2Pd
Alex-ID
agm002155366
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
208.67
ų
Cell a
6.5935
Å
Cell b
6.5935
Å
Cell c
6.6158
Å
α angle
102.28
°
β angle
102.28
°
γ angle
125.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Pd
K
4.00 · 66.7%
Pd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1061
eV/atom
Formation energy
0.0792
eV/atom
Corrected total energy
-14.3192
eV
Raw total energy
-14.3192
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0446
eV
DOS at Fermi level
1.7878
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_380_spg140

Decomposition

KPd2 K

Computed at

2018-05-24 10:03:05

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: agm002155366).

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 agm002155366
data_agm002155366
_cell_length_a     6.59351
_cell_length_b     6.59351
_cell_length_c     6.61581
_cell_angle_alpha  102.28110
_cell_angle_beta   102.28110
_cell_angle_gamma  125.12748
_cell_volume       208.66882
_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 0.67826 0.82174 0.50000 1.00000
  K2 K 0.82198 0.32198 0.14349 1.00000
  K3 K 0.17802 0.67802 0.85651 1.00000
  K4 K 0.32174 0.17826 0.50000 1.00000
  Pd1 Pd 0.74995 0.75005 0.00000 1.00000
  Pd2 Pd 0.25005 0.24995 1.00000 1.00000
Get direct link