HfScTc2
HfScTc2 is a metastable semimetallic ternary compound composed of hafnium, scandium, and technetium.
About HfScTc2
HfScTc2 is a complex ternary intermetallic compound composed of hafnium, scandium, and technetium. It exhibits a near-zero-gap electronic structure, placing it in the category of semimetallic materials that often display intriguing transport properties due to the proximity of the valence and conduction bands.
As a metastable phase, this material represents a specific configuration of these transition metals that is not the most thermodynamically favored state. Its existence across multiple structural databases highlights its significance in fundamental materials research, where understanding the formation of such complex phases is essential for advancing solid-state chemistry.
Key Properties
Cross-validated computational properties for HfScTc2, 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 HfScTc2. 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 HfScTc2, 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. |
|---|---|---|---|---|---|
| Fm-3m (No. 225) | cubic | 0.00 | 0.0622 | -0.308 | — |
| — | — | 0.00 | 0.0686 | -0.273 | — |
| Fm-3m (No. 225) | cubic | 0.00 | 0.0787 | -9.530 | 10.25 |
| — | — | 0.00 | 0.2811 | -0.060 | — |
| Immm (No. 71) | orthorhombic | 0.09 | 3.7667 | -5.842 | 0.83 |
Frequently Asked Questions
Common questions about HfScTc2, answered from cross-validated data.
What is HfScTc2?
HfScTc2 is a metastable semimetallic ternary compound composed of hafnium, scandium, and technetium.
What is the band gap of HfScTc2?
Is HfScTc2 a metal, semiconductor, or insulator?
Is HfScTc2 thermodynamically stable?
What is the crystal structure of HfScTc2?
How many polymorphs of HfScTc2 are known?
What elements does HfScTc2 contain?
Where does the data for HfScTc2 come from?
How It Compares
As a unique ternary intermetallic, HfScTc2 occupies a specialized niche in materials science. Unlike more common binary transition metal alloys, this compound demonstrates the complex structural possibilities that arise when combining heavy refractory elements with scandium, serving as a distinct example of metastable phase formation in multi-element systems.
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)
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