ScHO
ScHO is a wide-band-gap insulating scandium compound that is theoretically stable enough to be synthesized for material science applications.
About ScHO
ScHO is a hydrogen-containing scandium oxide that functions as a wide-band-gap insulator. Its electronic structure suggests potential utility in specialized dielectric applications where insulating properties are paramount.
As a material residing near the thermodynamic hull, ScHO is considered a viable candidate for experimental synthesis. Its structural versatility is evidenced by a significant number of reported configurations across multiple databases, highlighting its interest within the scientific community.
Key Properties
Cross-validated computational properties for ScHO, aggregated across 2 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 ScHO. Tight agreement means computed properties can be trusted without re-running calculations.
Only 1 independent DFT source (jarvis) reports a hull energy for ScHO, so cross-source agreement can't be assessed yet.
Reported Structures
Lowest-energy structures reported for ScHO, 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. |
|---|---|---|---|---|---|
| R-3m (No. 166) | trigonal | 2.18 | 0.0242 | -2.338 | — |
| P4/nmm (No. 129) | tetragonal | 0.87 | 0.0918 | -2.271 | — |
| P-6m2 (No. 187) | hexagonal | 0.00 | 0.9954 | -1.367 | — |
| Pm (No. 6) | monoclinic | 0.00 | 1.2387 | -1.124 | — |
| P4mm (No. 99) | tetragonal | 0.00 | 1.5267 | -0.836 | — |
| P1 (No. 1) | triclinic | — | — | — | 4.03 |
| Cm (No. 8) | monoclinic | — | — | — | 3.07 |
| P-1 (No. 2) | triclinic | — | — | — | 2.85 |
| P-1 (No. 2) | triclinic | — | — | — | 2.47 |
| P1 (No. 1) | triclinic | — | — | — | 3.39 |
| P1 (No. 1) | triclinic | — | — | — | 2.53 |
| P-1 (No. 2) | triclinic | — | — | — | 4.75 |
Applications
Where ScHO is used.
Frequently Asked Questions
Common questions about ScHO, answered from cross-validated data.
What is ScHO?
ScHO is a wide-band-gap insulating scandium compound that is theoretically stable enough to be synthesized for material science applications.
What is ScHO used for?
What is the band gap of ScHO?
Is ScHO a metal, semiconductor, or insulator?
Is ScHO thermodynamically stable?
What is the crystal structure of ScHO?
How many polymorphs of ScHO are known?
What elements does ScHO contain?
Where does the data for ScHO come from?
How It Compares
As an unclassified material with no direct structural siblings currently defined in this context, ScHO occupies a unique niche. Its status as a near-hull compound distinguishes it as a high-priority target for researchers looking to expand the library of stable, insulating scandium-based materials.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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