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NdPdO3

Alexandria ALEX

Alex-ID: agm005753306 · Space group: Pbcm (#57)

Alexandria Database API

Basic Information

Formula
NdPdO3
Alex-ID
agm005753306
Elements
3
Sites
20
Space group
Pbcm (#57)
Crystal system
orthorhombic
Volume
291.18
ų
Cell a
3.9841
Å
Cell b
5.6613
Å
Cell c
12.9096
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdPdO3
Nd
4.00 · 20.0%
Pd
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0933
eV/atom
Formation energy
-2.2686
eV/atom
Corrected total energy
-144.7305
eV
Raw total energy
-136.3030
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
18.4462
Total magnetisation
3.4381
μB

Additional Information

Prototype ID

ABC3_408_spg57

Decomposition

Nd2Pd2O7 Nd2Pd2O5

Computed at

2023-07-05 06:06:15.804540

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: agm005753306).

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 agm005753306
data_agm005753306
_cell_length_a     3.98411
_cell_length_b     5.66127
_cell_length_c     12.90962
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       291.17825
_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
  Nd1 Nd 0.73588 0.25000 0.91985 1.00000
  Nd2 Nd 0.73588 0.75000 0.58015 1.00000
  Nd3 Nd 0.26412 0.75000 0.08015 1.00000
  Nd4 Nd 0.26412 0.25000 0.41985 1.00000
  Pd1 Pd 0.94121 0.25000 0.16960 1.00000
  Pd2 Pd 0.94121 0.75000 0.33040 1.00000
  Pd3 Pd 0.05879 0.75000 0.83040 1.00000
  Pd4 Pd 0.05879 0.25000 0.66960 1.00000
  O1 O 0.83055 0.50000 0.75000 1.00000
  O2 O 0.16945 0.00000 0.25000 1.00000
  O3 O 0.16945 0.50000 0.25000 1.00000
  O4 O 0.83055 0.00000 0.75000 1.00000
  O5 O 0.24928 0.50490 0.92305 1.00000
  O6 O 0.24928 0.49510 0.57695 1.00000
  O7 O 0.75072 0.00490 0.07695 1.00000
  O8 O 0.75072 0.99510 0.42305 1.00000
  O9 O 0.24928 0.00490 0.57695 1.00000
  O10 O 0.24928 0.99510 0.92305 1.00000
  O11 O 0.75072 0.50490 0.42305 1.00000
  O12 O 0.75072 0.49510 0.07695 1.00000
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