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K2PdO4

Alexandria ALEX

Alex-ID: agm005258053 · Space group: P1 (#1)

Basic Information

Formula
K2PdO4
Alex-ID
agm005258053
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
266.77
ų
Cell a
5.9815
Å
Cell b
6.7566
Å
Cell c
7.1072
Å
α angle
86.71
°
β angle
68.78
°
γ angle
85.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2PdO4
K
4.00 · 28.6%
Pd
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2717
eV/atom
Formation energy
-0.9841
eV/atom
Corrected total energy
-68.2381
eV
Raw total energy
-62.6197
eV

Electronic Structure

Indirect band gap
0.5345
eV
Direct band gap
0.5525
eV
DOS at Fermi level
-0.3362
Total magnetisation
8.1152
μB

Additional Information

Prototype ID

AB2C4_1806_spg1

Decomposition

K4(PdO2)3 K3Pd3O8 K2O3

Computed at

2023-05-06 22:29:36.836167

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: agm005258053).

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 agm005258053
data_agm005258053
_cell_length_a     5.98149
_cell_length_b     6.75657
_cell_length_c     7.10717
_cell_angle_alpha  86.71477
_cell_angle_beta   68.78374
_cell_angle_gamma  85.38975
_cell_volume       266.77391
_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 0.80065 0.08218 0.55685 1.00000
  K2 K 0.20755 0.58083 0.44143 1.00000
  K3 K 0.87326 0.53082 0.09193 1.00000
  K4 K 0.15531 0.02990 0.90465 1.00000
  Pd1 Pd 0.53038 0.57200 0.77927 1.00000
  Pd2 Pd 0.45108 0.08479 0.24148 1.00000
  O1 O 0.33103 0.66376 0.03438 1.00000
  O2 O 0.67009 0.18680 0.98711 1.00000
  O3 O 0.67131 0.47456 0.50899 1.00000
  O4 O 0.28917 0.97220 0.50010 1.00000
  O5 O 0.29300 0.40468 0.76290 1.00000
  O6 O 0.74618 0.93558 0.21497 1.00000
  O7 O 0.79973 0.71414 0.74765 1.00000
  O8 O 0.18127 0.24016 0.22828 1.00000
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