K3AlO3
K3AlO3 is a stable, semiconducting perovskite oxide composed of potassium, aluminum, and oxygen.
About K3AlO3
K3AlO3 is a semiconducting oxide that maintains thermodynamic stability on the convex hull. As a member of the perovskite-related oxide family, it represents a distinct structural arrangement of aluminum, potassium, and oxygen that is of significant interest for fundamental materials research.
Its electronic character marks it as a functional semiconductor, distinguishing it from many of the more common insulating or metallic perovskites. With multiple reported structures across major databases, it serves as a key subject for understanding phase stability and structural diversity in alkali-metal aluminates.
Key Properties
Cross-validated computational properties for K3AlO3, 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 K3AlO3. 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 K3AlO3, 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. |
|---|---|---|---|---|---|
| — | — | 3.27 | 0.0000 | -2.153 | — |
| C2/m (No. 12) | monoclinic | 3.26 | 0.0000 | -2.221 | — |
| C2/m (No. 12) | monoclinic | 2.89 | 0.0000 | -5.398 | 2.65 |
| — | — | 3.49 | 0.0228 | -2.130 | — |
| C2/m (No. 12) | monoclinic | — | — | — | 2.53 |
| C2/m (No. 12) | monoclinic | — | — | — | 2.60 |
| C2/m (No. 12) | monoclinic | — | — | — | 2.64 |
Applications
Where K3AlO3 is used.
Frequently Asked Questions
Common questions about K3AlO3, answered from cross-validated data.
What is K3AlO3?
K3AlO3 is a stable, semiconducting perovskite oxide composed of potassium, aluminum, and oxygen.
What is K3AlO3 used for?
What is the band gap of K3AlO3?
Is K3AlO3 a metal, semiconductor, or insulator?
Is K3AlO3 thermodynamically stable?
What is the crystal structure of K3AlO3?
How many polymorphs of K3AlO3 are known?
What elements does K3AlO3 contain?
Where does the data for K3AlO3 come from?
How It Compares
Within the perovskite oxides class.
Unlike the transition metal-based perovskites such as LaNiO3 or LaMnO3, which are frequently studied for their complex magnetic and metallic properties, K3AlO3 occupies a different niche defined by its alkali-metal chemistry. While it shares the perovskite-related classification with materials like LaAlO3 and BaTiO3, its electronic profile and composition set it apart as a stable, semiconducting alternative to the more widely utilized titanate and ferrite frameworks.
Related Compounds
Other Perovskite Oxides in the database.
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.
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