BaHfN2
BaHfN2 is a thermodynamically stable semiconducting ternary nitride compound.
About BaHfN2
BaHfN2 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 an intriguing candidate for specialized solid-state applications where stable, non-metallic behavior is required.
Given its presence across multiple structural databases, this compound serves as a point of interest for researchers studying the synthesis and stability of barium-hafnium-nitrogen systems. Its stable nature suggests potential for durability in demanding technological environments.
Key Properties
Cross-validated computational properties for BaHfN2, aggregated across 4 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 BaHfN2. 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 BaHfN2, 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. |
|---|---|---|---|---|---|
| — | — | 1.35 | 0.0000 | -1.446 | — |
| P4/nmm (No. 129) | tetragonal | 1.30 | 0.0000 | -1.551 | — |
| P4/nmm (No. 129) | tetragonal | 1.25 | 0.0000 | -8.659 | 7.93 |
| — | — | 0.00 | 0.2256 | -1.221 | — |
| C2 (No. 5) | monoclinic | — | — | — | 7.37 |
| C2 (No. 5) | monoclinic | — | — | — | 4.25 |
| C2 (No. 5) | monoclinic | — | — | — | 7.88 |
Applications
Where BaHfN2 is used.
Frequently Asked Questions
Common questions about BaHfN2, answered from cross-validated data.
What is BaHfN2?
BaHfN2 is a thermodynamically stable semiconducting ternary nitride compound.
What is BaHfN2 used for?
What is the band gap of BaHfN2?
Is BaHfN2 a metal, semiconductor, or insulator?
Is BaHfN2 thermodynamically stable?
What is the crystal structure of BaHfN2?
How many polymorphs of BaHfN2 are known?
What elements does BaHfN2 contain?
Where does the data for BaHfN2 come from?
Related Research
How It Compares
As a member of the ternary nitride family, BaHfN2 represents a stable semiconducting configuration within its chemical space. While it does not share its class with other specific compounds in this context, it stands as a robust example of how heavy alkaline earth metals and transition metals can form stable, semiconducting nitride frameworks.
Data sources & attribution
- 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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
Analyze BaHfN2 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →