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KYPdO3

Alexandria ALEX

Alex-ID: agm002171663 · Space group: C2/m (#12)

Basic Information

Formula
KYPdO3
Alex-ID
agm002171663
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
185.52
ų
Cell a
3.9179
Å
Cell b
6.8160
Å
Cell c
7.4823
Å
α angle
103.61
°
β angle
90.00
°
γ angle
106.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KYPdO3
Y
2.00 · 16.7%
K
2.00 · 16.7%
O
6.00 · 50.0%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0566
eV/atom
Formation energy
-2.3143
eV/atom
Corrected total energy
-83.0365
eV
Raw total energy
-78.8228
eV

Electronic Structure

Indirect band gap
0.6718
eV
Direct band gap
0.9171
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_53_spg12

Decomposition

KPd2O3 K3(PdO2)2 Y2O3 Pd

Computed at

2018-06-14 22:16:02

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: agm002171663).

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 agm002171663
data_agm002171663
_cell_length_a     3.91790
_cell_length_b     6.81604
_cell_length_c     7.48232
_cell_angle_alpha  103.60581
_cell_angle_beta   89.99973
_cell_angle_gamma  106.70225
_cell_volume       185.52029
_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
  Y1 Y 0.34961 0.69921 0.92495 1.00000
  Y2 Y 0.65040 0.30079 0.07505 1.00000
  K1 K 0.64450 0.28897 0.56377 1.00000
  K2 K 0.35550 0.71103 0.43623 1.00000
  O1 O 0.15373 0.30742 0.26660 1.00000
  O2 O 0.17291 0.34585 0.87145 1.00000
  O3 O 0.49325 0.98643 0.18041 1.00000
  O4 O 0.82709 0.65415 0.12855 1.00000
  O5 O 0.50676 0.01357 0.81959 1.00000
  O6 O 0.84627 0.69258 0.73340 1.00000
  Pd1 Pd 0.99228 0.98455 0.22312 1.00000
  Pd2 Pd 0.00771 0.01545 0.77688 1.00000
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