Navigation

HEAS Data Platform · Materials Science Database

NaNb2PtO8

Alexandria ALEX

Alex-ID: agm004899112 · Space group: Cmmm (#65)

Basic Information

Formula
NaNb2PtO8
Alex-ID
agm004899112
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
146.99
ų
Cell a
4.7880
Å
Cell b
4.7783
Å
Cell c
6.4279
Å
α angle
89.99
°
β angle
89.98
°
γ angle
88.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaNb2PtO8
Na
1.00 · 8.3%
Nb
2.00 · 16.7%
Pt
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1142
eV/atom
Formation energy
-2.2221
eV/atom
Corrected total energy
-93.8778
eV
Raw total energy
-88.2594
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2672
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_356_spg65

Decomposition

NaNbO3 NaNb3O8 PtO4 PtO2

Computed at

2023-01-06 04:20:39.605869

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: agm004899112).

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 agm004899112
data_agm004899112
_cell_length_a     4.78797
_cell_length_b     4.77825
_cell_length_c     6.42795
_cell_angle_alpha  89.98518
_cell_angle_beta   89.98497
_cell_angle_gamma  88.29108
_cell_volume       146.99393
_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 0.00000 0.50000 1.00000
  Nb1 Nb 0.49844 0.49843 0.73891 1.00000
  Nb2 Nb 0.50156 0.50157 0.26109 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  O1 O 0.21214 0.78627 0.21507 1.00000
  O2 O 0.70571 0.70827 0.00017 1.00000
  O3 O 0.78828 0.21414 0.21508 1.00000
  O4 O 0.78786 0.21373 0.78493 1.00000
  O5 O 0.29429 0.29173 0.99983 1.00000
  O6 O 0.21172 0.78586 0.78492 1.00000
  O7 O 0.68051 0.68258 0.50007 1.00000
  O8 O 0.31949 0.31742 0.49993 1.00000
Get direct link