Navigation

HEAS Data Platform · Materials Science Database

Co3Pd3O8

Alexandria ALEX

Alex-ID: agm005696317 · Space group: R-3m (#166)

Basic Information

Formula
Co3Pd3O8
Alex-ID
agm005696317
Elements
3
Sites
14
Space group
R-3m (#166)
Crystal system
trigonal
Volume
151.14
ų
Cell a
6.1506
Å
Cell b
6.1506
Å
Cell c
6.1506
Å
α angle
56.48
°
β angle
56.48
°
γ angle
56.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co3Pd3O8
Co
3.00 · 21.4%
Pd
3.00 · 21.4%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1996
eV/atom
Formation energy
-0.9037
eV/atom
Corrected total energy
-89.2670
eV
Raw total energy
-78.0267
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0287
eV
DOS at Fermi level
8.6715
Total magnetisation
2.6810
μB

Additional Information

Prototype ID

A3B3C8_4_spg166

Decomposition

Co(PdO2)3 Co3O4 PdO

Computed at

2023-06-29 10:33:55.003100

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: agm005696317).

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 agm005696317
data_agm005696317
_cell_length_a     6.15058
_cell_length_b     6.15058
_cell_length_c     6.15058
_cell_angle_alpha  56.47983
_cell_angle_beta   56.47984
_cell_angle_gamma  56.47983
_cell_volume       151.13774
_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
  Co1 Co 0.50000 0.00000 0.00000 1.00000
  Co2 Co 0.00000 0.50000 0.00000 1.00000
  Co3 Co 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.36582 0.36582 0.36582 1.00000
  Pd2 Pd 0.63418 0.63418 0.63418 1.00000
  Pd3 Pd 0.00000 0.00000 0.00000 1.00000
  O1 O 0.77210 0.77210 0.77210 1.00000
  O2 O 0.19900 0.75719 0.75719 1.00000
  O3 O 0.75719 0.19900 0.75719 1.00000
  O4 O 0.75719 0.75719 0.19900 1.00000
  O5 O 0.22790 0.22790 0.22790 1.00000
  O6 O 0.80100 0.24281 0.24281 1.00000
  O7 O 0.24281 0.80100 0.24281 1.00000
  O8 O 0.24281 0.24281 0.80100 1.00000
Get direct link