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Na2Sb(PtO3)2

Alexandria ALEX

Alex-ID: agm004580606 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Na2Sb(PtO3)2
Alex-ID
agm004580606
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
154.04
ų
Cell a
5.5257
Å
Cell b
5.5257
Å
Cell c
6.1293
Å
α angle
103.72
°
β angle
103.72
°
γ angle
113.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Sb(PtO3)2
Na
2.00 · 18.2%
Sb
1.00 · 9.1%
Pt
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2071
eV/atom
Formation energy
-1.3595
eV/atom
Corrected total energy
-63.6398
eV
Raw total energy
-59.4261
eV

Electronic Structure

Indirect band gap
0.0874
eV
Direct band gap
0.1546
eV
DOS at Fermi level
3.5301
Total magnetisation
0.9258
μB

Additional Information

Prototype ID

AB2C2D6_30_spg12

Decomposition

Na2PtO3 NaPt3O4 NaSbO3

Computed at

2022-06-24 17:19:37.212547

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: agm004580606).

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 agm004580606
data_agm004580606
_cell_length_a     5.52574
_cell_length_b     5.52574
_cell_length_c     6.12928
_cell_angle_alpha  103.71674
_cell_angle_beta   103.71674
_cell_angle_gamma  113.92359
_cell_volume       154.04412
_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 0.81354 0.18646 0.00000 1.00000
  Na2 Na 0.18646 0.81354 0.00000 1.00000
  Sb1 Sb 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.33043 0.66957 0.50000 1.00000
  Pt2 Pt 0.66957 0.33043 0.50000 1.00000
  O1 O 0.74401 0.74401 0.67400 1.00000
  O2 O 0.02345 0.35092 0.71982 1.00000
  O3 O 0.25599 0.25599 0.32600 1.00000
  O4 O 0.35092 0.02345 0.71982 1.00000
  O5 O 0.97655 0.64908 0.28018 1.00000
  O6 O 0.64908 0.97655 0.28018 1.00000
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