Na5Ni3(PtO5)2

Alexandria ALEX

Alex-ID: agm010769755 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Na5Ni3(PtO5)2

Alex-ID

agm010769755

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

221.07

Å³

Cell a

5.3884

Cell b

6.3882

Cell c

7.1003

α angle

105.03

β angle

97.17

γ angle

106.49

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na5Ni3(PtO5)2

5.00 · 25.0%

3.00 · 15.0%

2.00 · 10.0%

10.00 · 50.0%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-1.3559

eV/atom

Corrected total energy

-112.8231

Raw total energy

-99.3082

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0254

DOS at Fermi level

9.0314

Total magnetisation

4.9544

μB

Additional Information

Prototype ID

A2B3C5D10_43_spg2

Decomposition

Na5Ni3(PtO5)2

Computed at

2024-10-30 18:38:17.109398

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: agm010769755).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010769755
data_agm010769755
_cell_length_a     5.38836
_cell_length_b     6.38816
_cell_length_c     7.10027
_cell_angle_alpha  105.03270
_cell_angle_beta   97.17025
_cell_angle_gamma  106.49045
_cell_volume       221.07323
_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 0.00000 0.50000 0.00000 1.00000
  Na2 Na 0.80626 0.10226 0.60087 1.00000
  Na3 Na 0.59932 0.69870 0.20494 1.00000
  Na4 Na 0.40068 0.30130 0.79506 1.00000
  Na5 Na 0.19374 0.89774 0.39913 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.20035 0.40078 0.40072 1.00000
  Ni3 Ni 0.79965 0.59922 0.59928 1.00000
  Pt1 Pt 0.39881 0.79777 0.79774 1.00000
  Pt2 Pt 0.60119 0.20223 0.20226 1.00000
  O1 O 0.31346 0.87794 0.08121 1.00000
  O2 O 0.11401 0.48253 0.68704 1.00000
  O3 O 0.89788 0.07986 0.27851 1.00000
  O4 O 0.69873 0.68264 0.88100 1.00000
  O5 O 0.51036 0.27252 0.47618 1.00000
  O6 O 0.68654 0.12206 0.91879 1.00000
  O7 O 0.48964 0.72748 0.52382 1.00000
  O8 O 0.30127 0.31736 0.11900 1.00000
  O9 O 0.10212 0.92014 0.72149 1.00000
  O10 O 0.88599 0.51747 0.31296 1.00000

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