BaSnN2
BaSnN2 is a semiconducting ternary nitride compound that exists as a metastable phase.
About BaSnN2
BaSnN2 is a ternary nitride compound composed of barium, tin, and nitrogen. As a semiconducting material, it represents a specialized niche in nitrogen-based chemistry, drawing interest for its potential electronic properties in solid-state applications.
Despite being identified in multiple structural configurations across research databases, the compound is characterized by its position above the thermodynamic hull. This suggests that while it can be synthesized, it remains a metastable phase that requires precise conditions for formation and stability.
Key Properties
Cross-validated computational properties for BaSnN2, 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 BaSnN2. 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 BaSnN2, 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 | 0.77 | 0.1469 | -0.362 | — |
| P4/nmm (No. 129) | tetragonal | 0.00 | 0.1790 | -0.330 | — |
| Cmce (No. 64) | orthorhombic | 0.77 | 0.1903 | -6.036 | 5.80 |
| — | — | 0.00 | 0.2191 | -0.302 | — |
| P4/nmm (No. 129) | tetragonal | 0.00 | 0.2215 | -6.005 | 6.37 |
| Cmce (No. 64) | orthorhombic | — | — | — | 5.96 |
| Cmce (No. 64) | orthorhombic | — | — | — | 6.12 |
| Cmce (No. 64) | orthorhombic | — | — | — | 5.80 |
Applications
Where BaSnN2 is used.
Frequently Asked Questions
Common questions about BaSnN2, answered from cross-validated data.
What is BaSnN2?
BaSnN2 is a semiconducting ternary nitride compound that exists as a metastable phase.
What is BaSnN2 used for?
What is the band gap of BaSnN2?
Is BaSnN2 a metal, semiconductor, or insulator?
Is BaSnN2 thermodynamically stable?
What is the crystal structure of BaSnN2?
How many polymorphs of BaSnN2 are known?
What elements does BaSnN2 contain?
Where does the data for BaSnN2 come from?
How It Compares
As a ternary nitride, BaSnN2 occupies a unique position in materials research where the interplay between the alkaline earth metal and the post-transition metal dictates its electronic behavior. Unlike more conventional, highly stable nitrides, this compound serves as an intriguing example of a metastable semiconductor that challenges standard synthesis pathways.
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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