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Ag2Pd(PtO3)2

Alexandria ALEX

Alex-ID: agm004580558 · Space group: C2/m (#12)

Basic Information

Formula
Ag2Pd(PtO3)2
Alex-ID
agm004580558
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
168.85
ų
Cell a
5.6913
Å
Cell b
5.6913
Å
Cell c
6.3879
Å
α angle
84.04
°
β angle
84.04
°
γ angle
123.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag2Pd(PtO3)2
Ag
2.00 · 18.2%
Pd
1.00 · 9.1%
Pt
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1110
eV/atom
Formation energy
-0.6365
eV/atom
Corrected total energy
-59.8224
eV
Raw total energy
-55.6087
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
4.1511
Total magnetisation
0.2781
μB

Additional Information

Prototype ID

AB2C2D6_259_spg12

Decomposition

Ag(PtO2)3 AgPdO2 Ag

Computed at

2022-06-24 18:58:50.054814

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: agm004580558).

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 agm004580558
data_agm004580558
_cell_length_a     5.69129
_cell_length_b     5.69129
_cell_length_c     6.38790
_cell_angle_alpha  84.04352
_cell_angle_beta   84.04352
_cell_angle_gamma  123.25462
_cell_volume       168.84972
_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
  Ag1 Ag 0.81163 0.18837 0.00000 1.00000
  Ag2 Ag 0.18837 0.81163 0.00000 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.33776 0.66224 0.50000 1.00000
  Pt2 Pt 0.66224 0.33776 0.50000 1.00000
  O1 O 0.62870 0.62870 0.65067 1.00000
  O2 O 0.94231 0.30222 0.66116 1.00000
  O3 O 0.37130 0.37130 0.34933 1.00000
  O4 O 0.30222 0.94231 0.66116 1.00000
  O5 O 0.05769 0.69778 0.33884 1.00000
  O6 O 0.69778 0.05769 0.33884 1.00000
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