Navigation

HEAS Data Platform · Materials Science Database

PdO8

Alexandria ALEX

Alex-ID: agm005548166 · Space group: I4/mmm (#139)

Basic Information

Formula
PdO8
Alex-ID
agm005548166
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
162.17
ų
Cell a
4.9003
Å
Cell b
6.2527
Å
Cell c
6.2527
Å
α angle
81.17
°
β angle
66.93
°
γ angle
66.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PdO8
Pd
1.00 · 11.1%
O
8.00 · 88.9%

Energy & Stability

Energy above hull
0.5660
eV/atom
Formation energy
0.2424
eV/atom
Corrected total energy
-42.6766
eV
Raw total energy
-37.0583
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1298
Total magnetisation
7.6150
μB

Additional Information

Prototype ID

AB8_57_spg69

Decomposition

PdO4 O2

Computed at

2023-05-29 11:26:12.871767

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: agm005548166).

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 agm005548166
data_agm005548166
_cell_length_a     4.90034
_cell_length_b     6.25268
_cell_length_c     6.25268
_cell_angle_alpha  81.16685
_cell_angle_beta   66.92976
_cell_angle_gamma  66.92974
_cell_volume       162.16553
_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
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  O1 O 0.60140 1.00000 0.79720 1.00000
  O2 O 0.39860 0.00000 0.20280 1.00000
  O3 O 1.00000 0.42426 0.57574 1.00000
  O4 O 0.39860 0.20280 0.00000 1.00000
  O5 O 0.57574 0.42426 0.42426 1.00000
  O6 O 0.60140 0.79720 1.00000 1.00000
  O7 O 0.00000 0.57574 0.42426 1.00000
  O8 O 0.42426 0.57574 0.57574 1.00000
Get direct link