Navigation

HEAS Data Platform · Materials Science Database

Na2Pt3O4

Alexandria ALEX

Alex-ID: agm002173473 · Space group: Immm (#71)

Basic Information

Formula
Na2Pt3O4
Alex-ID
agm002173473
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
118.51
ų
Cell a
3.1643
Å
Cell b
5.4825
Å
Cell c
7.5295
Å
α angle
111.36
°
β angle
102.14
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Pt3O4
Na
2.00 · 22.2%
O
4.00 · 44.4%
Pt
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1103
eV/atom
Formation energy
-1.0679
eV/atom
Corrected total energy
-50.3460
eV
Raw total energy
-47.5369
eV

Electronic Structure

Indirect band gap
0.6417
eV
Direct band gap
0.6616
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_44_spg71

Decomposition

NaPt3O4 Na2PtO3 Pt

Computed at

2018-06-08 15:04:59

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: agm002173473).

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 agm002173473
data_agm002173473
_cell_length_a     3.16426
_cell_length_b     5.48250
_cell_length_c     7.52953
_cell_angle_alpha  111.35742
_cell_angle_beta   102.13808
_cell_angle_gamma  89.99908
_cell_volume       118.51154
_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 0.79861 0.29888 0.59784 1.00000
  Na2 Na 0.20139 0.70112 0.40216 1.00000
  O1 O 0.61249 0.86863 0.22479 1.00000
  O2 O 0.38751 0.13137 0.77521 1.00000
  O3 O 0.38754 0.64382 0.77523 1.00000
  O4 O 0.61246 0.35618 0.22477 1.00000
  Pt1 Pt 0.10677 0.10670 0.21335 1.00000
  Pt2 Pt 0.89323 0.89330 0.78665 1.00000
  Pt3 Pt 0.50000 0.50000 0.00000 1.00000
Get direct link