NaTaN2
NaTaN2 is a thermodynamically stable semiconducting nitride used in materials science research.
About NaTaN2
NaTaN2 is a semiconducting ternary nitride that occupies a stable position on the thermodynamic convex hull. Its electronic character makes it a subject of interest for researchers investigating new functional materials with tunable properties. The compound is characterized by a well-defined structural profile, supported by multiple reports across major materials databases.
As a stable nitride, it serves as a foundational material for exploring complex anionic frameworks. Its ability to maintain structural integrity under standard conditions positions it as a reliable candidate for further experimental characterization in solid-state chemistry and materials science research.
Key Properties
Cross-validated computational properties for NaTaN2, aggregated across 3 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.
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.
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.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Reported Structures
Lowest-energy structures reported for NaTaN2, 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. |
|---|---|---|---|---|---|
| R-3m (No. 166) | trigonal | 1.28 | 0.0000 | -18.743 | 8.09 |
| P4/nmm (No. 129) | Tetragonal | — | — | — | 6.14 |
| P4/nmm (No. 129) | Tetragonal | — | — | — | 7.71 |
| P4/nmm (No. 129) | Tetragonal | — | — | — | 6.42 |
| R-3m (No. 166) | — | — | — | — | — |
Applications
Where NaTaN2 is used.
Frequently Asked Questions
Common questions about NaTaN2, answered from cross-validated data.
What is NaTaN2?
NaTaN2 is a thermodynamically stable semiconducting nitride used in materials science research.
What is NaTaN2 used for?
What is the band gap of NaTaN2?
Is NaTaN2 a metal, semiconductor, or insulator?
Is NaTaN2 thermodynamically stable?
What is the crystal structure of NaTaN2?
What is the density of NaTaN2?
How many polymorphs of NaTaN2 are known?
What elements does NaTaN2 contain?
Where does the data for NaTaN2 come from?
How It Compares
As a thermodynamically stable member of the ternary nitride family, NaTaN2 represents a robust structural prototype. It serves as an essential reference point for understanding the stability and electronic behavior of alkali metal-tantalum nitrides, providing a baseline for future computational and experimental studies in this emerging class of semiconductors.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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