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Na4PtO4

Alexandria ALEX

Alex-ID: agm005524176 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Na4PtO4
Alex-ID
agm005524176
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
245.89
ų
Cell a
5.8631
Å
Cell b
5.8631
Å
Cell c
10.0635
Å
α angle
90.73
°
β angle
90.73
°
γ angle
45.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4PtO4
Na
8.00 · 44.4%
O
8.00 · 44.4%
Pt
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1140
eV/atom
Formation energy
-1.3678
eV/atom
Corrected total energy
-87.0136
eV
Raw total energy
-81.3953
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0121
eV
DOS at Fermi level
12.4815
Total magnetisation
0.8620
μB

Additional Information

Prototype ID

AB4C4_127_spg12

Decomposition

Na4PtO4

Computed at

2023-08-11 11:40:02

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: agm005524176).

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 agm005524176
data_agm005524176
_cell_length_a     5.86306
_cell_length_b     5.86306
_cell_length_c     10.06350
_cell_angle_alpha  90.72566
_cell_angle_beta   90.72566
_cell_angle_gamma  45.30452
_cell_volume       245.88798
_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 0.38177 0.38177 0.94567 1.00000
  Na2 Na 0.61823 0.61823 0.05433 1.00000
  Na3 Na 0.24534 0.24534 0.27475 1.00000
  Na4 Na 0.90679 0.90679 0.18300 1.00000
  Na5 Na 0.84911 0.84911 0.45575 1.00000
  Na6 Na 0.15089 0.15089 0.54425 1.00000
  Na7 Na 0.09321 0.09321 0.81700 1.00000
  Na8 Na 0.75466 0.75466 0.72525 1.00000
  O1 O 0.44140 0.44140 0.16440 1.00000
  O2 O 0.04547 0.04547 0.34319 1.00000
  O3 O 0.70563 0.70563 0.25360 1.00000
  O4 O 0.61831 0.61831 0.53595 1.00000
  O5 O 0.38169 0.38169 0.46405 1.00000
  O6 O 0.29437 0.29437 0.74640 1.00000
  O7 O 0.95453 0.95453 0.65681 1.00000
  O8 O 0.55860 0.55860 0.83560 1.00000
  Pt1 Pt 0.53905 0.53905 0.34769 1.00000
  Pt2 Pt 0.46095 0.46095 0.65231 1.00000
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