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Na2Pd(PtO3)2

Alexandria ALEX

Alex-ID: agm004580604 · Space group: C2/m (#12)

Basic Information

Formula
Na2Pd(PtO3)2
Alex-ID
agm004580604
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
145.00
ų
Cell a
5.7135
Å
Cell b
5.7135
Å
Cell c
5.6325
Å
α angle
98.01
°
β angle
98.01
°
γ angle
124.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Pd(PtO3)2
Na
2.00 · 18.2%
Pd
1.00 · 9.1%
Pt
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1095
eV/atom
Formation energy
-1.1331
eV/atom
Corrected total energy
-62.2204
eV
Raw total energy
-58.0066
eV

Electronic Structure

Indirect band gap
0.1279
eV
Direct band gap
0.2148
eV
DOS at Fermi level
5.2654
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Na3Pt3O8 NaPd3O4 NaPt3O4

Computed at

2022-06-24 17:11:17.715343

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: agm004580604).

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 agm004580604
data_agm004580604
_cell_length_a     5.71352
_cell_length_b     5.71352
_cell_length_c     5.63248
_cell_angle_alpha  98.00696
_cell_angle_beta   98.00696
_cell_angle_gamma  124.29114
_cell_volume       145.00167
_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 0.84228 0.15772 0.00000 1.00000
  Na2 Na 0.15772 0.84228 0.00000 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.33644 0.66356 0.50000 1.00000
  Pt2 Pt 0.66356 0.33644 0.50000 1.00000
  O1 O 0.72680 0.72680 0.68135 1.00000
  O2 O 0.03937 0.41568 0.69612 1.00000
  O3 O 0.27320 0.27320 0.31865 1.00000
  O4 O 0.41568 0.03937 0.69612 1.00000
  O5 O 0.96063 0.58432 0.30388 1.00000
  O6 O 0.58432 0.96063 0.30388 1.00000
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