SrHfN2
SrHfN2 is a thermodynamically stable semiconducting ternary nitride compound.
About SrHfN2
SrHfN2 is a stable ternary nitride compound that exhibits semiconducting electronic behavior. Its position on the convex hull suggests a robust structural configuration, making it a subject of interest for fundamental materials research into complex nitride systems. The compound represents a unique combination of alkaline earth and transition metal elements, providing a distinct chemical environment for potential technological integration. As a well-defined crystalline phase, it serves as a valuable model for understanding the interplay between structural symmetry and electronic properties in nitride-based materials.
Key Properties
Cross-validated computational properties for SrHfN2, 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 SrHfN2. 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 SrHfN2, 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. |
|---|---|---|---|---|---|
| P4/nmm (No. 129) | tetragonal | 1.55 | 0.0000 | -21.310 | 7.35 |
| — | — | 0.47 | 0.0000 | -1.487 | — |
| R-3m (No. 166) | trigonal | 0.36 | 0.0000 | -1.620 | — |
| R-3m (No. 166) | trigonal | 0.31 | 0.0313 | -21.278 | 8.45 |
| P1 (No. 1) | triclinic | — | — | — | 3.79 |
| Cm (No. 8) | monoclinic | — | — | — | 6.02 |
| Cm (No. 8) | monoclinic | — | — | — | 7.90 |
Applications
Where SrHfN2 is used.
Frequently Asked Questions
Common questions about SrHfN2, answered from cross-validated data.
What is SrHfN2?
SrHfN2 is a thermodynamically stable semiconducting ternary nitride compound.
What is SrHfN2 used for?
What is the band gap of SrHfN2?
Is SrHfN2 a metal, semiconductor, or insulator?
Is SrHfN2 thermodynamically stable?
What is the crystal structure of SrHfN2?
How many polymorphs of SrHfN2 are known?
What elements does SrHfN2 contain?
Where does the data for SrHfN2 come from?
How It Compares
As a member of the ternary nitride family, SrHfN2 occupies a distinct niche due to its thermodynamic stability and semiconducting nature. Unlike many complex nitrides that may require extreme synthesis conditions or exhibit metastable characteristics, this compound maintains a stable structural profile, positioning it as a reliable candidate for further experimental investigation and computational modeling within the broader class of transition metal nitrides.
Data sources & attribution
- 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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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