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Pd(PtO3)2

Alexandria ALEX

Alex-ID: agm005755748 · Space group: C2/m (#12)

Basic Information

Formula
Pd(PtO3)2
Alex-ID
agm005755748
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
125.19
ų
Cell a
3.1475
Å
Cell b
6.0780
Å
Cell c
6.8352
Å
α angle
100.03
°
β angle
103.31
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pd(PtO3)2
Pd
1.00 · 11.1%
Pt
2.00 · 22.2%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0009
eV/atom
Formation energy
-0.8747
eV/atom
Corrected total energy
-54.9903
eV
Raw total energy
-50.7765
eV

Electronic Structure

Indirect band gap
0.8041
eV
Direct band gap
0.9564
eV
DOS at Fermi level
-0.0529
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1923_spg12

Decomposition

PdPt3O8 Pd2PtO6

Computed at

2023-07-09 02:06:02.440939

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: agm005755748).

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 agm005755748
data_agm005755748
_cell_length_a     3.14755
_cell_length_b     6.07795
_cell_length_c     6.83524
_cell_angle_alpha  100.03004
_cell_angle_beta   103.31144
_cell_angle_gamma  90.00000
_cell_volume       125.19472
_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 0.50000 0.00000 0.00000 1.00000
  Pt1 Pt 0.83376 0.66845 0.66752 1.00000
  Pt2 Pt 0.16624 0.33155 0.33248 1.00000
  O1 O 0.34506 0.88820 0.69011 1.00000
  O2 O 0.01174 0.22089 0.02349 1.00000
  O3 O 0.67843 0.55216 0.35686 1.00000
  O4 O 0.98826 0.77911 0.97651 1.00000
  O5 O 0.65494 0.11180 0.30989 1.00000
  O6 O 0.32157 0.44784 0.64314 1.00000
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