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Na3PtRhO5

Alexandria ALEX

Alex-ID: agm021755804 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Na3PtRhO5
Alex-ID
agm021755804
Elements
4
Sites
20
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
231.67
ų
Cell a
8.4309
Å
Cell b
8.4309
Å
Cell c
5.5858
Å
α angle
83.84
°
β angle
96.16
°
γ angle
38.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3PtRhO5
Na
6.00 · 30.0%
Pt
2.00 · 10.0%
Rh
2.00 · 10.0%
O
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0167
eV/atom
Formation energy
-1.4695
eV/atom
Corrected total energy
-113.7656
eV
Raw total energy
-106.7427
eV

Electronic Structure

Indirect band gap
0.8362
eV
Direct band gap
0.9496
eV
DOS at Fermi level
-0.1071
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3D5_92_spg12

Decomposition

Na9Rh7O16 Na11(RhO2)12 Na2PtO3 Pt

Computed at

2024-12-31 23:57:42

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: agm021755804).

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 agm021755804
data_agm021755804
_cell_length_a     8.43088
_cell_length_b     8.43088
_cell_length_c     5.58582
_cell_angle_alpha  83.84239
_cell_angle_beta   96.15761
_cell_angle_gamma  38.14890
_cell_volume       231.66593
_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 0.20375 0.20375 0.50000 1.00000
  Na2 Na 0.59854 0.59854 0.50000 1.00000
  Na3 Na 0.00000 0.00000 0.50000 1.00000
  Na4 Na 0.40146 0.40146 0.50000 1.00000
  Na5 Na 0.79625 0.79625 0.50000 1.00000
  Na6 Na 0.50000 0.50000 0.00000 1.00000
  Pt1 Pt 0.89960 0.89960 0.00000 1.00000
  Pt2 Pt 0.10040 0.10040 0.00000 1.00000
  Rh1 Rh 0.30078 0.30078 0.00000 1.00000
  Rh2 Rh 0.69922 0.69922 0.00000 1.00000
  O1 O 0.35794 0.85980 0.78899 1.00000
  O2 O 0.79284 0.20716 0.79261 1.00000
  O3 O 0.14020 0.64206 0.78899 1.00000
  O4 O 0.56865 0.03364 0.80480 1.00000
  O5 O 0.96636 0.43135 0.80480 1.00000
  O6 O 0.64206 0.14020 0.21101 1.00000
  O7 O 0.03364 0.56865 0.19520 1.00000
  O8 O 0.43135 0.96636 0.19520 1.00000
  O9 O 0.85980 0.35794 0.21101 1.00000
  O10 O 0.20716 0.79284 0.20739 1.00000
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