Na1Nb1O3
Na1Nb1O3 has a DFT band gap of 1.52–3.84 eV across 54 reported structures in 14 space groups; its lowest-energy polymorph is trigonal (R3c (No. 161)). Cross-validated across 2 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Na1Nb1O3, aggregated across 2 databases.
Band GapEnergy needed to move an electron from the valence band to the conduction band. Lower or zero values tend to behave more metallic; larger gaps are more insulating or semiconducting.
1.52–3.84 eV
Range across DFT structures
Energy Above HullThermodynamic distance from the most stable set of competing phases. 0 eV/atom is on the convex hull; small positive values may still be experimentally accessible.
0.000 eV/atom
Best (lowest) across sources
StabilityA plain-language summary of the best reported energy-above-hull result. It reflects whether the lowest-energy structure is on, near, or far from the stability hull.
On hull (stable)
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
54
2 databases, 14 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Na1Nb1O3, ranked by energy above hull.
| Space GroupSymmetry classification of the crystal arrangement. The number is the international space-group index. | Crystal SystemBroad lattice family, such as cubic, tetragonal, monoclinic, or triclinic, derived from unit-cell symmetry. | Band Gap (eV)Electronic gap calculated for this specific reported structure, measured in electronvolts. | E above hull (eV/atom)Thermodynamic distance from the convex hull for this structure, normalized per atom. Lower is generally more stable. | E/atom (eV)Computed total energy normalized per atom. Use energy above hull, not this value alone, when comparing stability. | Density (g/cm³)Mass per relaxed crystal volume, reported in grams per cubic centimeter. |
|---|---|---|---|---|---|
| R3c (No. 161) | trigonal | 2.50 | 0.0000 | -8.102 | 4.47 |
| Pbcm (No. 57) | orthorhombic | 2.36 | 0.0017 | -8.100 | 4.52 |
| Pca21 (No. 29) | orthorhombic | 2.41 | 0.0018 | -8.100 | 4.51 |
| Pmc21 (No. 26) | orthorhombic | 2.37 | 0.0024 | -8.100 | 4.51 |
| Pna21 (No. 33) | orthorhombic | 2.35 | 0.0029 | -8.099 | 4.53 |
| R-3 (No. 148) | trigonal | 3.84 | 0.0031 | -8.099 | 4.21 |
| Pmn21 (No. 31) | orthorhombic | 2.23 | 0.0036 | -8.099 | 4.53 |
| Pnma (No. 62) | orthorhombic | 1.80 | 0.0246 | -8.078 | 4.36 |
| Pnma (No. 62) | orthorhombic | 1.72 | 0.0250 | -8.077 | 4.29 |
| Pnma (No. 62) | orthorhombic | 1.86 | 0.0252 | -8.077 | 4.41 |
| Pnma (No. 62) | orthorhombic | 1.65 | 0.0254 | -8.077 | 4.32 |
| Cmcm (No. 63) | orthorhombic | 1.68 | 0.0267 | -8.076 | 4.40 |
Reference
Frequently Asked Questions
Common questions about Na1Nb1O3, answered from cross-validated data.
What is the band gap of Na1Nb1O3?
Na1Nb1O3 has a DFT-computed band gap of 1.52–3.84 eV across 54 reported structures.
More questions
Is Na1Nb1O3 a metal, semiconductor, or insulator?
With a wide band gap up to 3.84 eV it is an insulator / wide-band-gap material.
Is Na1Nb1O3 thermodynamically stable?
Yes — Na1Nb1O3 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Na1Nb1O3?
The lowest-energy reported polymorph of Na1Nb1O3 is trigonal symmetry, space group R3c (No. 161).
What is the density of Na1Nb1O3?
The computed density of the ground-state structure of Na1Nb1O3 is 4.47 g/cm³.
How many polymorphs of Na1Nb1O3 are known?
54 structures of Na1Nb1O3 are reported across 2 databases, spanning 14 distinct space groups.
What elements does Na1Nb1O3 contain?
Na1Nb1O3 contains Na, Nb, and O (3 elements).
Where does the data for Na1Nb1O3 come from?
Na1Nb1O3 data is cross-referenced from materials_project, aflow.
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Related Compounds
Other Perovskite Oxides in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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