HfSc
HfSc is a metastable, metallic intermetallic compound formed from the transition metals hafnium and scandium.
About HfSc
HfSc is a binary metallic compound composed of hafnium and scandium. As a metastable phase, it represents a unique structural configuration that is of significant interest for fundamental studies in transition metal alloys and phase stability. Its metallic nature suggests high electrical conductivity, making it a subject of interest for researchers investigating electronic materials. The compound is characterized by a high degree of structural diversity, with numerous reported configurations across various databases, highlighting its complex potential for experimental and theoretical exploration. This richness in structural data makes HfSc a valuable case study for understanding the formation and stability of intermetallic phases.
Key Properties
Cross-validated computational properties for HfSc, aggregated across 6 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 HfSc. 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 HfSc, 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. |
|---|---|---|---|---|---|
| P-6m2 (No. 187) | hexagonal | 0.00 | 0.0145 | -0.003 | — |
| P-6m2 (No. 187) | hexagonal | 0.00 | 0.0146 | -0.003 | — |
| — | — | 0.00 | 0.0219 | 0.015 | — |
| P-6m2 (No. 187) | hexagonal | 0.00 | 0.0232 | 0.006 | — |
| P-6m2 (No. 187) | hexagonal | 0.00 | 0.0442 | -28.232 | 8.00 |
| — | — | 0.00 | 0.0848 | 0.078 | — |
| — | — | 0.00 | 0.0984 | 0.091 | — |
| — | — | 0.00 | 0.2426 | 0.236 | — |
| — | — | 0.00 | 1.0836 | 1.077 | — |
| — | — | 0.00 | 2.5164 | 2.509 | — |
| P-1 (No. 2) | triclinic | — | — | — | 3.60 |
| P21 (No. 4) | monoclinic | — | — | — | 6.26 |
Applications
Where HfSc is used.
Frequently Asked Questions
Common questions about HfSc, answered from cross-validated data.
What is HfSc?
HfSc is a metastable, metallic intermetallic compound formed from the transition metals hafnium and scandium.
What is HfSc used for?
What is the band gap of HfSc?
Is HfSc a metal, semiconductor, or insulator?
Is HfSc thermodynamically stable?
What is the crystal structure of HfSc?
How many polymorphs of HfSc are known?
What elements does HfSc contain?
Where does the data for HfSc come from?
How It Compares
As a metastable binary intermetallic, HfSc serves as an important reference point for studying the interplay between hafnium and scandium in non-equilibrium states. While it lacks direct structural siblings in this specific classification, it occupies a distinct niche among transition metal alloys where metastable phases provide insights into the limits of thermodynamic stability and structural polymorphism.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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