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KNdPdO3

Alexandria ALEX

Alex-ID: agm003209293 · Space group: C2/m (#12)

Basic Information

Formula
KNdPdO3
Alex-ID
agm003209293
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
194.53
ų
Cell a
6.9729
Å
Cell b
6.9729
Å
Cell c
7.5684
Å
α angle
75.73
°
β angle
75.73
°
γ angle
33.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNdPdO3
K
2.00 · 16.7%
Nd
2.00 · 16.7%
Pd
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0172
eV/atom
Formation energy
-2.2768
eV/atom
Corrected total energy
-79.2055
eV
Raw total energy
-74.9918
eV

Electronic Structure

Indirect band gap
0.5360
eV
Direct band gap
0.7821
eV
DOS at Fermi level
-0.1136
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_53_spg12

Decomposition

Nd2Pd2O5 K3(PdO2)2 Nd2O3 Pd

Computed at

2021-12-04 09:45:32.322407

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: agm003209293).

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 agm003209293
data_agm003209293
_cell_length_a     6.97293
_cell_length_b     6.97293
_cell_length_c     7.56840
_cell_angle_alpha  75.72591
_cell_angle_beta   75.72591
_cell_angle_gamma  33.16495
_cell_volume       194.53301
_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 0.35619 0.35619 0.56516 1.00000
  K2 K 0.64381 0.64381 0.43484 1.00000
  Nd1 Nd 0.64945 0.64945 0.92149 1.00000
  Nd2 Nd 0.35055 0.35055 0.07851 1.00000
  Pd1 Pd 0.00686 0.00686 0.22610 1.00000
  Pd2 Pd 0.99314 0.99314 0.77390 1.00000
  O1 O 0.15232 0.15232 0.72214 1.00000
  O2 O 0.50678 0.50678 0.18861 1.00000
  O3 O 0.83096 0.83096 0.86714 1.00000
  O4 O 0.84768 0.84768 0.27786 1.00000
  O5 O 0.16904 0.16904 0.13286 1.00000
  O6 O 0.49322 0.49322 0.81139 1.00000
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