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K2Pd2RuO6

Alexandria ALEX

Alex-ID: agm004580803 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
K2Pd2RuO6
Alex-ID
agm004580803
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
159.80
ų
Cell a
5.5244
Å
Cell b
5.5244
Å
Cell c
6.3092
Å
α angle
98.84
°
β angle
98.84
°
γ angle
119.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Pd2RuO6
K
2.00 · 18.2%
Pd
2.00 · 18.2%
Ru
1.00 · 9.1%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1384
eV/atom
Formation energy
-1.2410
eV/atom
Corrected total energy
-65.2660
eV
Raw total energy
-61.0523
eV

Electronic Structure

Indirect band gap
0.1119
eV
Direct band gap
0.1749
eV
DOS at Fermi level
0.9274
Total magnetisation
-0.0654
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

PdO K2RuO4

Computed at

2022-06-24 14:57:38.371663

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: agm004580803).

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 agm004580803
data_agm004580803
_cell_length_a     5.52438
_cell_length_b     5.52438
_cell_length_c     6.30920
_cell_angle_alpha  98.84430
_cell_angle_beta   98.84430
_cell_angle_gamma  119.38653
_cell_volume       159.79672
_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 0.83027 0.16973 0.00000 1.00000
  K2 K 0.16973 0.83027 0.00000 1.00000
  Pd1 Pd 0.33396 0.66604 0.50000 1.00000
  Pd2 Pd 0.66604 0.33396 0.50000 1.00000
  Ru1 Ru 0.00000 0.00000 0.50000 1.00000
  O1 O 0.73543 0.73543 0.66634 1.00000
  O2 O 0.05530 0.37872 0.66559 1.00000
  O3 O 0.26457 0.26457 0.33366 1.00000
  O4 O 0.37872 0.05530 0.66559 1.00000
  O5 O 0.94470 0.62128 0.33441 1.00000
  O6 O 0.62128 0.94470 0.33441 1.00000
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