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KPdO

Alexandria ALEX

Alex-ID: agm005689646 · Space group: Cmcm (#63)

Basic Information

Formula
KPdO
Alex-ID
agm005689646
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
144.97
ų
Cell a
5.2703
Å
Cell b
5.3830
Å
Cell c
5.7755
Å
α angle
62.22
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KPdO
K
2.00 · 33.3%
Pd
2.00 · 33.3%
O
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0651
eV/atom
Formation energy
-1.0152
eV/atom
Corrected total energy
-28.5978
eV
Raw total energy
-27.1932
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0189
eV
DOS at Fermi level
2.0541
Total magnetisation
0.7933
μB

Additional Information

Prototype ID

ABC_115_spg63

Decomposition

K2PdO2 Pd

Computed at

2023-06-18 04:16:31.849502

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: agm005689646).

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 agm005689646
data_agm005689646
_cell_length_a     5.27032
_cell_length_b     5.38296
_cell_length_c     5.77555
_cell_angle_alpha  62.22421
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       144.97234
_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 0.25000 0.30648 0.38704 1.00000
  K2 K 0.75000 0.69352 0.61296 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.50000 0.00000 0.00000 1.00000
  O1 O 0.25000 0.85453 0.29094 1.00000
  O2 O 0.75000 0.14547 0.70906 1.00000
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