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Na2Zr(PtO4)3

Alexandria ALEX

Alex-ID: agm004492437 · Space group: R-3m (#166)

Basic Information

Formula
Na2Zr(PtO4)3
Alex-ID
agm004492437
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
285.33
ų
Cell a
7.5391
Å
Cell b
7.5391
Å
Cell c
7.5391
Å
α angle
57.46
°
β angle
57.46
°
γ angle
57.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Zr(PtO4)3
Na
2.00 · 11.1%
Zr
1.00 · 5.6%
Pt
3.00 · 16.7%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2422
eV/atom
Formation energy
-1.3347
eV/atom
Corrected total energy
-112.9727
eV
Raw total energy
-104.5453
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.5404
Total magnetisation
4.3869
μB

Additional Information

Prototype ID

AB2C3D12_119_spg166

Decomposition

Na3Pt3O8 PtO4 NaO4 ZrO2

Computed at

2022-06-20 18:50:31.202780

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: agm004492437).

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 agm004492437
data_agm004492437
_cell_length_a     7.53913
_cell_length_b     7.53913
_cell_length_c     7.53913
_cell_angle_alpha  57.46447
_cell_angle_beta   57.46447
_cell_angle_gamma  57.46447
_cell_volume       285.33067
_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 0.69778 0.69778 0.69778 1.00000
  Na2 Na 0.30222 0.30222 0.30222 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.50000 0.00000 0.00000 1.00000
  Pt2 Pt 0.00000 0.50000 0.00000 1.00000
  Pt3 Pt 0.00000 0.00000 0.50000 1.00000
  O1 O 0.32437 0.32437 0.92811 1.00000
  O2 O 0.92927 0.92927 0.33613 1.00000
  O3 O 0.33613 0.92927 0.92927 1.00000
  O4 O 0.92811 0.32437 0.32437 1.00000
  O5 O 0.92927 0.33613 0.92927 1.00000
  O6 O 0.32437 0.92811 0.32437 1.00000
  O7 O 0.67563 0.67563 0.07189 1.00000
  O8 O 0.07073 0.07073 0.66387 1.00000
  O9 O 0.66387 0.07073 0.07073 1.00000
  O10 O 0.07189 0.67563 0.67563 1.00000
  O11 O 0.07073 0.66387 0.07073 1.00000
  O12 O 0.67563 0.07189 0.67563 1.00000
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