Navigation

HEAS Data Platform · Materials Science Database

Na3PdPt3O8

Alexandria ALEX

Alex-ID: agm004681925 · Space group: C2/m (#12)

Basic Information

Formula
Na3PdPt3O8
Alex-ID
agm004681925
Elements
4
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
204.68
ų
Cell a
6.1510
Å
Cell b
7.0784
Å
Cell c
6.0996
Å
α angle
117.78
°
β angle
90.00
°
γ angle
115.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3PdPt3O8
Na
3.00 · 20.0%
Pd
1.00 · 6.7%
Pt
3.00 · 20.0%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0623
eV/atom
Formation energy
-1.2024
eV/atom
Corrected total energy
-85.1160
eV
Raw total energy
-79.4977
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8576
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C3D8_45_spg12

Decomposition

Na3Pt3O8 NaPd3O4 Na2PtO3 NaPt3O4

Computed at

2022-07-03 02:07:32.583104

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: agm004681925).

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 agm004681925
data_agm004681925
_cell_length_a     6.15099
_cell_length_b     7.07836
_cell_length_c     6.09963
_cell_angle_alpha  117.77969
_cell_angle_beta   90.00000
_cell_angle_gamma  115.75300
_cell_volume       204.67802
_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
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Na2 Na 0.00000 0.50000 0.00000 1.00000
  Na3 Na 0.50000 0.50000 0.00000 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.50000 0.00000 0.50000 1.00000
  Pt2 Pt 0.50000 0.50000 0.50000 1.00000
  Pt3 Pt 0.00000 0.50000 0.50000 1.00000
  O1 O 0.21067 0.42133 0.24531 1.00000
  O2 O 0.78933 0.57867 0.75469 1.00000
  O3 O 0.72100 0.44201 0.25944 1.00000
  O4 O 0.27900 0.55799 0.74056 1.00000
  O5 O 0.81806 0.13964 0.39620 1.00000
  O6 O 0.18194 0.86036 0.60380 1.00000
  O7 O 0.32158 0.13964 0.39620 1.00000
  O8 O 0.67842 0.86036 0.60380 1.00000
Get direct link