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Nd2PdO4

Alexandria ALEX

Alex-ID: agm005487316 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Nd2PdO4
Alex-ID
agm005487316
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
102.12
ų
Cell a
6.9908
Å
Cell b
6.9908
Å
Cell c
6.9908
Å
α angle
146.78
°
β angle
146.78
°
γ angle
47.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2PdO4
Nd
2.00 · 28.6%
Pd
1.00 · 14.3%
O
4.00 · 57.1%

Energy & Stability

Energy above hull
0.3851
eV/atom
Formation energy
-2.5718
eV/atom
Corrected total energy
-52.5731
eV
Raw total energy
-49.7639
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1284
eV
DOS at Fermi level
2.2980
Total magnetisation
0.0019
μB

Additional Information

Prototype ID

AB2C4_163_spg139

Decomposition

Nd2O3 Nd2Pd2O5

Computed at

2023-03-18 00:35:28.978510

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: agm005487316).

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 agm005487316
data_agm005487316
_cell_length_a     6.99081
_cell_length_b     6.99081
_cell_length_c     6.99081
_cell_angle_alpha  146.78285
_cell_angle_beta   146.78285
_cell_angle_gamma  47.68541
_cell_volume       102.12266
_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 0.36344 0.36344 0.00000 1.00000
  Nd2 Nd 0.63656 0.63656 0.00000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  O1 O 0.19066 0.19066 0.00000 1.00000
  O2 O 0.80934 0.80934 0.00000 1.00000
  O3 O 0.00000 0.50000 0.50000 1.00000
  O4 O 0.50000 0.00000 0.50000 1.00000
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