ScIO
ScIO is a thermodynamically stable, semiconducting ternary compound containing scandium, iodine, and oxygen.
About ScIO
ScIO is a semiconducting compound composed of scandium, iodine, and oxygen. As a thermodynamically stable material situated on the convex hull, it represents a robust phase that maintains structural integrity under standard conditions. Its electronic character makes it an intriguing candidate for specialized semiconductor applications where specific elemental combinations are required to tune material performance. The material has been identified across multiple databases, reflecting significant interest in its structural diversity and potential for further experimental characterization. Its stability suggests it could serve as a reliable building block in complex inorganic synthesis or as a precursor for functional thin-film development.
Key Properties
Cross-validated computational properties for ScIO, 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 ScIO. 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 ScIO, 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. |
|---|---|---|---|---|---|
| — | — | 2.06 | 0.0000 | -2.742 | — |
| C2/m (No. 12) | monoclinic | 1.95 | 0.0000 | -2.713 | — |
| — | — | 2.10 | 0.0077 | -2.734 | — |
| P4/nmm (No. 129) | tetragonal | 1.99 | 0.0270 | -2.686 | — |
| — | — | 2.30 | 0.0545 | -2.688 | — |
| C2/m (No. 12) | monoclinic | 1.96 | 0.0943 | -7.034 | 4.47 |
| — | — | 1.48 | 0.1002 | -2.642 | — |
| — | — | 1.03 | 0.3077 | -2.434 | — |
| — | — | 0.00 | 0.6187 | -2.123 | — |
| Pmm2 (No. 25) | orthorhombic | 0.00 | 0.9858 | -1.728 | — |
| P4mm (No. 99) | tetragonal | 1.82 | 1.9222 | -0.791 | — |
| P-6m2 (No. 187) | hexagonal | 0.00 | 2.1420 | -0.571 | — |
Applications
Where ScIO is used.
Frequently Asked Questions
Common questions about ScIO, answered from cross-validated data.
What is ScIO?
ScIO is a thermodynamically stable, semiconducting ternary compound containing scandium, iodine, and oxygen.
What is ScIO used for?
What is the band gap of ScIO?
Is ScIO a metal, semiconductor, or insulator?
Is ScIO thermodynamically stable?
What is the crystal structure of ScIO?
How many polymorphs of ScIO are known?
What elements does ScIO contain?
Where does the data for ScIO come from?
How It Compares
As a unique inorganic phase, ScIO occupies a distinct niche in materials science. Unlike more common binary oxides or halides, this ternary compound leverages the specific bonding characteristics of scandium with both oxygen and iodine to achieve its stable semiconducting state, serving as a specialized example of how complex anion chemistry can stabilize novel electronic materials.
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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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.
Analyze ScIO in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →