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Pd2O3

Alexandria ALEX

Alex-ID: agm002172017 · Space group: R-3c (#167)

Basic Information

Formula
Pd2O3
Alex-ID
agm002172017
Elements
2
Sites
10
Space group
R-3c (#167)
Crystal system
trigonal
Volume
118.40
ų
Cell a
5.3202
Å
Cell b
5.3234
Å
Cell c
5.7235
Å
α angle
62.22
°
β angle
62.30
°
γ angle
60.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pd2O3
O
6.00 · 60.0%
Pd
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1109
eV/atom
Formation energy
-0.6918
eV/atom
Corrected total energy
-57.4384
eV
Raw total energy
-53.2247
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
6.9211
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_28_spg15

Decomposition

Pd2O3

Computed at

2018-06-08 06:27:06

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: agm002172017).

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 agm002172017
data_agm002172017
_cell_length_a     5.32023
_cell_length_b     5.32341
_cell_length_c     5.72348
_cell_angle_alpha  62.21860
_cell_angle_beta   62.30451
_cell_angle_gamma  60.01974
_cell_volume       118.40324
_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
  O1 O 0.25022 0.94631 0.24984 1.00000
  O2 O 0.94637 0.55369 0.25016 1.00000
  O3 O 0.55353 0.25000 0.25000 1.00000
  O4 O 0.74978 0.05369 0.75016 1.00000
  O5 O 0.05363 0.44631 0.74984 1.00000
  O6 O 0.44647 0.75000 0.75000 1.00000
  Pd1 Pd 0.34841 0.34868 0.95433 1.00000
  Pd2 Pd 0.15142 0.15132 0.54567 1.00000
  Pd3 Pd 0.65159 0.65132 0.04567 1.00000
  Pd4 Pd 0.84858 0.84868 0.45433 1.00000
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