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K3Y2PdO6

Alexandria ALEX

Alex-ID: agm004623973 · Space group: C2/m (#12)

Basic Information

Formula
K3Y2PdO6
Alex-ID
agm004623973
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
188.22
ų
Cell a
5.9320
Å
Cell b
5.9320
Å
Cell c
6.5005
Å
α angle
98.20
°
β angle
98.20
°
γ angle
120.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Y2PdO6
K
3.00 · 25.0%
Y
2.00 · 16.7%
Pd
1.00 · 8.3%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0945
eV/atom
Formation energy
-2.3894
eV/atom
Corrected total energy
-79.8480
eV
Raw total energy
-75.6342
eV

Electronic Structure

Indirect band gap
0.5104
eV
Direct band gap
0.5129
eV
DOS at Fermi level
0.0365
Total magnetisation
1.0012
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

K2O3 K3(PdO2)2 KYO2 Y2O3

Computed at

2022-06-28 11:34:59.422684

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: agm004623973).

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 agm004623973
data_agm004623973
_cell_length_a     5.93196
_cell_length_b     5.93196
_cell_length_c     6.50045
_cell_angle_alpha  98.20166
_cell_angle_beta   98.20166
_cell_angle_gamma  120.74724
_cell_volume       188.22201
_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 0.15974 0.84026 0.50000 1.00000
  K2 K 0.84026 0.15974 0.50000 1.00000
  K3 K 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.33053 0.66947 0.00000 1.00000
  Y2 Y 0.66947 0.33053 0.00000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  O1 O 0.93508 0.59713 0.80327 1.00000
  O2 O 0.74653 0.74653 0.17483 1.00000
  O3 O 0.06492 0.40287 0.19673 1.00000
  O4 O 0.59713 0.93508 0.80327 1.00000
  O5 O 0.25347 0.25347 0.82517 1.00000
  O6 O 0.40287 0.06492 0.19673 1.00000
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