ScIO
Scandium iodide oxide is a crystalline inorganic compound composed of scandium, iodine, and oxygen. It is primarily studied for its structural properties and potential utility in specialized materials research.
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Overview
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.
1.96 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
9
3 databases, 5 space groups
Crystallography
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. |
|---|---|---|---|---|---|
| C2/m (No. 12) | monoclinic | 1.96 | 0.0000 | -7.160 | 4.47 |
| C2/m (No. 12) | — | — | — | — | — |
| C2/m (No. 12) | Monoclinic | — | — | — | 6.16 |
| C2/m (No. 12) | Monoclinic | — | — | — | 5.53 |
| C2/m (No. 12) | Monoclinic | — | — | — | 5.30 |
| P-6m2 (No. 187) | — | — | — | — | — |
| Pmm2 (No. 25) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| P4/nmm (No. 129) | — | — | — | — | — |
Uses
Applications
Where ScIO is used.
Materials science researchSolid-state chemistry studies
Reference
Frequently Asked Questions
Common questions about ScIO, answered from cross-validated data.
What is ScIO?
Scandium iodide oxide is a crystalline inorganic compound composed of scandium, iodine, and oxygen. It is primarily studied for its structural properties and potential utility in specialized materials research.
More questions
What is ScIO used for?
ScIO is used in materials science research and solid-state chemistry studies.
What is the band gap of ScIO?
ScIO has a DFT-computed band gap of 1.96 eV across 9 reported structures.
Is ScIO a metal, semiconductor, or insulator?
With a band gap up to 1.96 eV it is a semiconductor.
Is ScIO thermodynamically stable?
Yes — ScIO sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of ScIO?
The lowest-energy reported polymorph of ScIO is monoclinic symmetry, space group C2/m (No. 12).
What is the density of ScIO?
The computed density of the ground-state structure of ScIO is 4.47 g/cm³.
How many polymorphs of ScIO are known?
9 structures of ScIO are reported across 3 databases, spanning 5 distinct space groups.
What elements does ScIO contain?
ScIO contains I, O, and Sc (3 elements).
Where does the data for ScIO come from?
ScIO data is cross-referenced from materials_project, jarvis, mpaloe.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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