CaHfN2
CaHfN2 is a thermodynamically stable semiconducting ternary nitride compound.
About CaHfN2
CaHfN2 is a ternary nitride compound that occupies a stable position on the thermodynamic convex hull. As a semiconducting material, it represents an intriguing candidate for electronic and optoelectronic applications where specific band characteristics are required for device performance.
Its structural diversity is evidenced by multiple reported configurations across various databases, highlighting its significance in solid-state chemistry. This stability and electronic nature make it a subject of interest for researchers investigating new nitride-based semiconductors.
Key Properties
Cross-validated computational properties for CaHfN2, 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 CaHfN2. 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 CaHfN2, 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 | 0.63 | 0.0000 | -1.839 | — |
| — | — | 0.61 | 0.0000 | -1.715 | — |
| R-3m (No. 166) | trigonal | 0.54 | 0.0000 | -19.487 | 7.89 |
| — | — | 2.68 | 0.1847 | -1.530 | — |
| R-3m (No. 166) | trigonal | — | — | — | — |
Applications
Where CaHfN2 is used.
Frequently Asked Questions
Common questions about CaHfN2, answered from cross-validated data.
What is CaHfN2?
CaHfN2 is a thermodynamically stable semiconducting ternary nitride compound.
What is CaHfN2 used for?
What is the band gap of CaHfN2?
Is CaHfN2 a metal, semiconductor, or insulator?
Is CaHfN2 thermodynamically stable?
What is the crystal structure of CaHfN2?
How many polymorphs of CaHfN2 are known?
What elements does CaHfN2 contain?
Where does the data for CaHfN2 come from?
How It Compares
As a distinct ternary nitride, CaHfN2 serves as a foundational example of this specific chemical family, demonstrating the structural versatility possible when combining alkaline earth metals with transition metal 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)
- 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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- nomad — Data from NOMAD (nomad-lab.eu). Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019). (CC-BY-4.0)
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