ScAsO
ScAsO is a semiconducting ternary compound of scandium, arsenic, and oxygen that exhibits metastable characteristics.
About ScAsO
ScAsO is a ternary compound composed of scandium, arsenic, and oxygen. As a semiconducting material, it represents an interesting subject for fundamental research into the electronic properties of transition metal pnictide oxides. Its existence in multiple structural configurations across databases highlights the complexity of its phase space. Because it is positioned above the thermodynamic hull, this material is generally considered to be metastable or unstable under standard conditions. This classification suggests that while it can be synthesized or modeled in specific structural arrangements, it may require precise conditions to maintain its form compared to more stable, naturally occurring oxides.
Key Properties
Cross-validated computational properties for ScAsO, 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 ScAsO. 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 ScAsO, 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. |
|---|---|---|---|---|---|
| — | — | 0.00 | 0.1485 | -2.273 | — |
| — | — | 0.99 | 0.3185 | -2.103 | — |
| P-6m2 (No. 187) | hexagonal | 0.00 | 2.1008 | -0.340 | — |
| P4mm (No. 99) | tetragonal | 0.00 | 3.3850 | 0.944 | — |
| Pm (No. 6) | monoclinic | 0.00 | 3.3961 | 0.955 | — |
| Cm (No. 8) | monoclinic | — | — | — | 3.59 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.23 |
| C2/m (No. 12) | monoclinic | — | — | — | 5.39 |
Frequently Asked Questions
Common questions about ScAsO, answered from cross-validated data.
What is ScAsO?
ScAsO is a semiconducting ternary compound of scandium, arsenic, and oxygen that exhibits metastable characteristics.
What is the band gap of ScAsO?
Is ScAsO a metal, semiconductor, or insulator?
Is ScAsO thermodynamically stable?
What is the crystal structure of ScAsO?
How many polymorphs of ScAsO are known?
What elements does ScAsO contain?
Where does the data for ScAsO come from?
How It Compares
As a unique ternary phase, ScAsO serves as a distinct case study for materials researchers investigating the interplay between scandium and arsenic-oxygen frameworks. Without closely related siblings in this specific chemical class, it stands as an isolated example of how these elements can coordinate, providing a benchmark for understanding the structural diversity of scandium-based pnictide oxides.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
Analyze ScAsO in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →