Sc4C3
Sc4C3 is a thermodynamically stable semiconducting compound composed of scandium and carbon.
About Sc4C3
Sc4C3 is a semiconducting scandium carbide that occupies a stable position on the convex hull, indicating significant thermodynamic robustness. Its unique electronic character makes it an intriguing subject for fundamental studies in transition metal carbides.
With numerous reported structures across multiple databases, this compound is a well-documented material within its chemical family. Its stability and semiconducting nature suggest potential utility in specialized electronic or structural applications where precise material properties are required.
Key Properties
Cross-validated computational properties for Sc4C3, 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 Sc4C3. 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 Sc4C3, 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. |
|---|---|---|---|---|---|
| — | — | 0.61 | 0.0000 | -0.491 | — |
| I-43d (No. 220) | cubic | 0.33 | 0.0000 | -11.400 | 3.82 |
| I-43d (No. 220) | cubic | 0.32 | 0.0000 | -0.636 | — |
| — | — | 0.41 | 0.1695 | -0.321 | — |
| P1 (No. 1) | triclinic | — | — | — | 3.31 |
| P2/m (No. 10) | monoclinic | — | — | — | 3.15 |
| Pm (No. 6) | monoclinic | — | — | — | 2.85 |
| Cm (No. 8) | monoclinic | — | — | — | 2.79 |
| Cm (No. 8) | monoclinic | — | — | — | 2.06 |
| P2/m (No. 10) | monoclinic | — | — | — | 3.36 |
| P1 (No. 1) | triclinic | — | — | — | 3.43 |
| P1 (No. 1) | triclinic | — | — | — | 3.44 |
Applications
Where Sc4C3 is used.
Frequently Asked Questions
Common questions about Sc4C3, answered from cross-validated data.
What is Sc4C3?
Sc4C3 is a thermodynamically stable semiconducting compound composed of scandium and carbon.
What is Sc4C3 used for?
What is the band gap of Sc4C3?
Is Sc4C3 a metal, semiconductor, or insulator?
Is Sc4C3 thermodynamically stable?
What is the crystal structure of Sc4C3?
What is the density of Sc4C3?
How many polymorphs of Sc4C3 are known?
What elements does Sc4C3 contain?
Where does the data for Sc4C3 come from?
How It Compares
As a thermodynamically stable scandium carbide, Sc4C3 serves as a foundational reference point for exploring the complex phase space of metal-carbon systems. It represents a distinct structural arrangement that highlights the diverse bonding possibilities between scandium and carbon.
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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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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