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Na2PtO3

Alexandria ALEX

Alex-ID: agm005253177 · Space group: C2/c (#15)

Basic Information

Formula
Na2PtO3
Alex-ID
agm005253177
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
139.29
ų
Cell a
5.5530
Å
Cell b
5.5530
Å
Cell c
5.4710
Å
α angle
79.11
°
β angle
79.11
°
γ angle
117.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2PtO3
Na
4.00 · 33.3%
Pt
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1450
eV/atom
Formation energy
-1.3541
eV/atom
Corrected total energy
-63.4507
eV
Raw total energy
-59.2370
eV

Electronic Structure

Indirect band gap
0.5120
eV
Direct band gap
0.6560
eV
DOS at Fermi level
-0.3143
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

Na2PtO3

Computed at

2023-05-05 07:26:28.750193

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: agm005253177).

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 agm005253177
data_agm005253177
_cell_length_a     5.55302
_cell_length_b     5.55302
_cell_length_c     5.47101
_cell_angle_alpha  79.11038
_cell_angle_beta   79.11038
_cell_angle_gamma  117.54747
_cell_volume       139.29255
_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 0.08517 0.91483 0.25000 1.00000
  Na2 Na 0.76066 0.23934 0.25000 1.00000
  Na3 Na 0.91483 0.08517 0.75000 1.00000
  Na4 Na 0.23934 0.76066 0.75000 1.00000
  Pt1 Pt 0.41513 0.58487 0.25000 1.00000
  Pt2 Pt 0.58487 0.41513 0.75000 1.00000
  O1 O 0.76709 0.62803 0.99739 1.00000
  O2 O 0.23291 0.37197 0.00261 1.00000
  O3 O 0.37197 0.23291 0.50261 1.00000
  O4 O 0.50000 0.00000 0.00000 1.00000
  O5 O 0.62803 0.76709 0.49739 1.00000
  O6 O 0.00000 0.50000 0.50000 1.00000
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