BaVN2
BaVN2 is a thermodynamically stable semiconducting ternary nitride compound.
About BaVN2
BaVN2 is a complex ternary nitride that exists as a thermodynamically stable phase on the convex hull. Its electronic character is defined as semiconducting, making it a subject of interest for researchers investigating new functional materials in the nitride family. The compound is supported by multiple reported structures across major databases, highlighting its significance in solid-state chemistry. It serves as a building block for exploring the interplay between barium, vanadium, and nitrogen in crystalline lattices. Its stable nature provides a reliable foundation for further experimental and computational characterization in materials science.
Key Properties
Cross-validated computational properties for BaVN2, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of BaVN2. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for BaVN2, 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. |
|---|---|---|---|---|---|
| Cmce (No. 64) | orthorhombic | 0.17 | 0.0000 | -1.241 | — |
| Cmce (No. 64) | orthorhombic | 0.15 | 0.0312 | -8.137 | 5.29 |
| — | — | 0.00 | 0.1916 | -0.965 | — |
| Cmce (No. 64) | orthorhombic | — | — | — | 5.49 |
| Cmce (No. 64) | orthorhombic | — | — | — | 5.38 |
| Cmce (No. 64) | orthorhombic | — | — | — | 5.29 |
Applications
Where BaVN2 is used.
Frequently Asked Questions
Common questions about BaVN2, answered from cross-validated data.
What is BaVN2?
BaVN2 is a thermodynamically stable semiconducting ternary nitride compound.
What is BaVN2 used for?
What is the band gap of BaVN2?
Is BaVN2 a metal, semiconductor, or insulator?
Is BaVN2 thermodynamically stable?
What is the crystal structure of BaVN2?
How many polymorphs of BaVN2 are known?
What elements does BaVN2 contain?
Where does the data for BaVN2 come from?
How It Compares
As a member of the ternary nitride class, BaVN2 occupies a distinct position due to its inherent thermodynamic stability and semiconducting behavior. While many nitrides are difficult to synthesize or characterize, this compound is well-represented in existing structural databases, providing a robust reference point for understanding the electronic properties of transition metal-based nitrides.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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