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Na2NbO4

Alexandria ALEX

Alex-ID: agm003462829 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Na2NbO4
Alex-ID
agm003462829
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
99.70
ų
Cell a
4.0346
Å
Cell b
4.0346
Å
Cell c
6.7564
Å
α angle
107.37
°
β angle
107.37
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2NbO4
Na
2.00 · 28.6%
Nb
1.00 · 14.3%
O
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1913
eV/atom
Formation energy
-2.3175
eV/atom
Corrected total energy
-48.7633
eV
Raw total energy
-45.9542
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2378
Total magnetisation
1.0217
μB

Additional Information

Prototype ID

AB2C4_395_spg139

Decomposition

Na3NbO4 NaNbO3 NaO4

Computed at

2022-02-18 10:01:48.159786

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: agm003462829).

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 agm003462829
data_agm003462829
_cell_length_a     4.03462
_cell_length_b     4.03462
_cell_length_c     6.75638
_cell_angle_alpha  107.37227
_cell_angle_beta   107.37227
_cell_angle_gamma  90.00000
_cell_volume       99.69591
_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 0.34627 0.34627 0.69254 1.00000
  Na2 Na 0.65373 0.65373 0.30746 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  O1 O 0.15996 0.15996 0.31991 1.00000
  O2 O 0.84004 0.84004 0.68009 1.00000
  O3 O 0.50000 0.00000 0.00000 1.00000
  O4 O 0.00000 0.50000 0.00000 1.00000
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