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Pr2PdO4

Alexandria ALEX

Alex-ID: agm005229999 · Space group: Fd-3m (#227)

Basic Information

Formula
Pr2PdO4
Alex-ID
agm005229999
Elements
3
Sites
14
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
249.07
ų
Cell a
7.0623
Å
Cell b
7.0623
Å
Cell c
7.0623
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2PdO4
Pr
4.00 · 28.6%
Pd
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.4848
eV/atom
Formation energy
-2.4219
eV/atom
Corrected total energy
-103.0934
eV
Raw total energy
-97.4751
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4705
Total magnetisation
4.0010
μB

Additional Information

Prototype ID

AB2C4_6_spg74

Decomposition

Pr2O3 Pr(PdO2)2 Pd

Computed at

2023-05-06 19:08:09.867549

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: agm005229999).

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 agm005229999
data_agm005229999
_cell_length_a     7.06231
_cell_length_b     7.06231
_cell_length_c     7.06231
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       249.07210
_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
  Pr1 Pr 0.12500 0.62500 0.62500 1.00000
  Pr2 Pr 0.62500 0.12500 0.62500 1.00000
  Pr3 Pr 0.62500 0.62500 0.12500 1.00000
  Pr4 Pr 0.62500 0.62500 0.62500 1.00000
  Pd1 Pd 0.25000 0.25000 0.25000 1.00000
  Pd2 Pd 0.00000 0.00000 0.00000 1.00000
  O1 O 0.38388 0.38388 0.38388 1.00000
  O2 O 0.38388 0.38388 0.84837 1.00000
  O3 O 0.40163 0.86612 0.86612 1.00000
  O4 O 0.86612 0.86612 0.86612 1.00000
  O5 O 0.86612 0.40163 0.86612 1.00000
  O6 O 0.86612 0.86612 0.40163 1.00000
  O7 O 0.84837 0.38388 0.38388 1.00000
  O8 O 0.38388 0.84837 0.38388 1.00000
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