Sc2Te3
Sc2Te3 is a stable, semimetallic scandium telluride compound characterized by its near-zero electronic band gap.
About Sc2Te3
Sc2Te3 is a thermodynamically stable inorganic compound composed of scandium and tellurium. It occupies a position on the convex hull, indicating robust structural integrity under standard conditions.
This material exhibits near-zero-gap electronic characteristics, placing it in the semimetallic regime. Its structural versatility is highlighted by its presence in multiple crystallographic databases, reflecting significant interest in its fundamental physical properties.
Key Properties
Cross-validated computational properties for Sc2Te3, 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 Sc2Te3. 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 Sc2Te3, 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. |
|---|---|---|---|---|---|
| — | — | 0.40 | 0.0000 | -1.229 | — |
| P-1 (No. 2) | triclinic | 0.00 | 0.0000 | -5.899 | 5.14 |
| Fddd (No. 70) | orthorhombic | 0.00 | 0.0000 | -1.291 | — |
| — | — | 0.00 | 0.0011 | -1.228 | — |
| Fddd (No. 70) | orthorhombic | 0.01 | 0.0012 | -5.898 | 5.16 |
| Fddd (No. 70) | orthorhombic | 0.01 | 0.0074 | -1.284 | — |
| Immm (No. 71) | orthorhombic | 0.04 | 0.0329 | -1.258 | — |
| Immm (No. 71) | orthorhombic | 0.01 | 0.0356 | -5.864 | 5.10 |
| C2/c (No. 15) | monoclinic | 0.00 | 0.0411 | -5.858 | 5.16 |
| — | — | 0.40 | 0.1607 | -1.068 | — |
| P-1 (No. 2) | triclinic | — | — | — | 4.47 |
| P-1 (No. 2) | triclinic | — | — | — | 7.86 |
Applications
Where Sc2Te3 is used.
Frequently Asked Questions
Common questions about Sc2Te3, answered from cross-validated data.
What is Sc2Te3?
Sc2Te3 is a stable, semimetallic scandium telluride compound characterized by its near-zero electronic band gap.
What is Sc2Te3 used for?
What is the band gap of Sc2Te3?
Is Sc2Te3 a metal, semiconductor, or insulator?
Is Sc2Te3 thermodynamically stable?
What is the crystal structure of Sc2Te3?
How many polymorphs of Sc2Te3 are known?
What elements does Sc2Te3 contain?
Where does the data for Sc2Te3 come from?
How It Compares
As a semimetallic scandium-based chalcogenide, Sc2Te3 serves as a foundational example of how transition metal tellurides can achieve thermodynamic stability while maintaining unique electronic band structures near the Fermi level.
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.
- aflow — Data from AFLOW (aflow.org). Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012). (CC-BY-4.0)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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