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Na2Pt2RhO6

Alexandria ALEX

Alex-ID: agm004580609 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Na2Pt2RhO6
Alex-ID
agm004580609
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
142.12
ų
Cell a
5.5070
Å
Cell b
5.5070
Å
Cell c
5.6228
Å
α angle
100.01
°
β angle
100.01
°
γ angle
117.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Pt2RhO6
Na
2.00 · 18.2%
Pt
2.00 · 18.2%
Rh
1.00 · 9.1%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1099
eV/atom
Formation energy
-1.2008
eV/atom
Corrected total energy
-65.1233
eV
Raw total energy
-60.9096
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0544
eV
DOS at Fermi level
3.9580
Total magnetisation
0.9643
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

NaPtRhO4 NaPt3O4 Na2PtO3

Computed at

2022-06-24 17:18:54.453570

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: agm004580609).

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 agm004580609
data_agm004580609
_cell_length_a     5.50695
_cell_length_b     5.50695
_cell_length_c     5.62278
_cell_angle_alpha  100.01268
_cell_angle_beta   100.01268
_cell_angle_gamma  117.74733
_cell_volume       142.11887
_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 0.83121 0.16879 0.00000 1.00000
  Na2 Na 0.16879 0.83121 0.00000 1.00000
  Pt1 Pt 0.33560 0.66440 0.50000 1.00000
  Pt2 Pt 0.66440 0.33560 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  O1 O 0.73871 0.73871 0.68612 1.00000
  O2 O 0.05106 0.39140 0.68818 1.00000
  O3 O 0.26129 0.26129 0.31388 1.00000
  O4 O 0.39140 0.05106 0.68818 1.00000
  O5 O 0.94894 0.60860 0.31182 1.00000
  O6 O 0.60860 0.94894 0.31182 1.00000
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