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Na3Ni3PtO8

Alexandria ALEX

Alex-ID: agm047569403 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Na3Ni3PtO8
Alex-ID
agm047569403
Elements
4
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
169.59
ų
Cell a
6.0561
Å
Cell b
6.0561
Å
Cell c
6.3856
Å
α angle
62.22
°
β angle
117.78
°
γ angle
120.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Ni3PtO8
Na
3.00 · 20.0%
Ni
3.00 · 20.0%
Pt
1.00 · 6.7%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0255
eV/atom
Formation energy
-1.2082
eV/atom
Corrected total energy
-85.1857
eV
Raw total energy
-73.0754
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0119
eV
DOS at Fermi level
2.8424
Total magnetisation
2.9938
μB

Additional Information

Prototype ID

AB3C3D8_88_spg12

Decomposition

Na2Ni(PtO3)2 Na3Ni2PtO6 NaO4 NiO

Computed at

2024-12-04 06:20:59

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: agm047569403).

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 agm047569403
data_agm047569403
_cell_length_a     6.05608
_cell_length_b     6.05608
_cell_length_c     6.38564
_cell_angle_alpha  62.22101
_cell_angle_beta   117.77899
_cell_angle_gamma  120.96874
_cell_volume       169.58663
_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 0.50000 0.00000 0.00000 1.00000
  Na2 Na 0.50000 0.50000 0.00000 1.00000
  Na3 Na 0.00000 0.50000 0.00000 1.00000
  Ni1 Ni 0.50000 0.00000 0.50000 1.00000
  Ni2 Ni 0.50000 0.50000 0.50000 1.00000
  Ni3 Ni 0.00000 0.50000 0.50000 1.00000
  Pt1 Pt 0.00000 0.00000 0.50000 1.00000
  O1 O 0.74543 0.72467 0.30789 1.00000
  O2 O 0.28478 0.71522 0.32092 1.00000
  O3 O 0.27533 0.25457 0.30789 1.00000
  O4 O 0.77231 0.22769 0.30278 1.00000
  O5 O 0.22769 0.77231 0.69722 1.00000
  O6 O 0.72467 0.74543 0.69211 1.00000
  O7 O 0.71522 0.28478 0.67908 1.00000
  O8 O 0.25457 0.27533 0.69211 1.00000
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