ScHO2
ScHO2 is a stable, wide-band-gap insulating compound characterized by its structural diversity and potential for use in electronic materials.
About ScHO2
ScHO2 is a stable inorganic compound that exists as a wide-band-gap insulator. Its position on the convex hull indicates a high degree of thermodynamic stability, making it a robust candidate for research into new electronic and dielectric materials.
With numerous reported structures across major databases, this material is a subject of significant interest for researchers mapping the chemical space of scandium-based oxides and hydroxides. Its insulating nature suggests potential utility in specialized thin-film applications or as a dielectric component.
Key Properties
Cross-validated computational properties for ScHO2, 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 ScHO2. 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 ScHO2, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 4.58 | 0.0000 | -2.773 | — |
| Pnma (No. 62) | orthorhombic | 4.58 | 0.0000 | -2.773 | — |
| Pnma (No. 62) | orthorhombic | 4.49 | 0.0000 | -7.876 | 3.27 |
| — | — | 4.87 | 0.0038 | -2.820 | — |
| Cmc21 (No. 36) | orthorhombic | 4.42 | 0.0091 | -7.867 | 3.05 |
| Cmc21 (No. 36) | orthorhombic | 4.40 | 0.0114 | -2.761 | — |
| — | — | 4.80 | 0.0178 | -2.806 | — |
| — | — | 4.56 | 0.0307 | -2.793 | — |
| P21/m (No. 11) | monoclinic | 4.01 | 0.0322 | -2.740 | — |
| — | — | 4.97 | 0.0356 | -2.788 | — |
| — | — | 4.77 | 0.0379 | -2.786 | — |
| — | — | 4.09 | 0.0500 | -2.774 | — |
Applications
Where ScHO2 is used.
Frequently Asked Questions
Common questions about ScHO2, answered from cross-validated data.
What is ScHO2?
ScHO2 is a stable, wide-band-gap insulating compound characterized by its structural diversity and potential for use in electronic materials.
What is ScHO2 used for?
What is the band gap of ScHO2?
Is ScHO2 a metal, semiconductor, or insulator?
Is ScHO2 thermodynamically stable?
What is the crystal structure of ScHO2?
How many polymorphs of ScHO2 are known?
What elements does ScHO2 contain?
Where does the data for ScHO2 come from?
How It Compares
As a thermodynamically stable phase, ScHO2 represents a well-defined point in the scandium-hydrogen-oxygen system. While it occupies a unique structural niche, it serves as a foundational example of how hydrogen incorporation can influence the electronic properties of scandium-based compounds.
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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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)
Analyze ScHO2 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →