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Pd(PtO3)2

Alexandria ALEX

Alex-ID: agm014207147 · Space group: P4_2/mnm (#136)

Basic Information

Formula
Pd(PtO3)2
Alex-ID
agm014207147
Elements
3
Sites
18
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
204.95
ų
Cell a
4.5983
Å
Cell b
4.5983
Å
Cell c
9.6930
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pd(PtO3)2
Pd
2.00 · 11.1%
Pt
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0374
eV/atom
Formation energy
-0.8382
eV/atom
Corrected total energy
-109.3242
eV
Raw total energy
-100.8967
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
15.9077
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C6_485_spg14

Decomposition

PdPt3O8 Pd2PtO6

Computed at

2025-01-01 00:43:47

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: agm014207147).

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 agm014207147
data_agm014207147
_cell_length_a     4.59833
_cell_length_b     4.59833
_cell_length_c     9.69298
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       204.95450
_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 0.50000 0.00000 1.00000
  Pd2 Pd 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.50000 0.50000 0.33281 1.00000
  Pt2 Pt 0.50000 0.50000 0.66719 1.00000
  Pt3 Pt 0.00000 0.00000 0.16719 1.00000
  Pt4 Pt 0.00000 0.00000 0.83281 1.00000
  O1 O 0.69220 0.69220 0.16776 1.00000
  O2 O 0.69220 0.69220 0.83224 1.00000
  O3 O 0.68911 0.68911 0.50000 1.00000
  O4 O 0.81089 0.18911 0.00000 1.00000
  O5 O 0.80780 0.19220 0.33224 1.00000
  O6 O 0.80780 0.19220 0.66776 1.00000
  O7 O 0.19220 0.80780 0.33224 1.00000
  O8 O 0.19220 0.80780 0.66776 1.00000
  O9 O 0.18911 0.81089 0.00000 1.00000
  O10 O 0.31089 0.31089 0.50000 1.00000
  O11 O 0.30780 0.30780 0.16776 1.00000
  O12 O 0.30780 0.30780 0.83224 1.00000
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