KGa3
KGa3 is a thermodynamically stable semiconducting intermetallic compound formed from potassium and gallium.
About KGa3
KGa3 is a stable intermetallic compound composed of potassium and gallium. As a thermodynamically stable phase residing on the convex hull, it represents a well-defined structural arrangement within the potassium-gallium binary system.
Exhibiting semiconducting electronic character, this material is of significant interest for fundamental studies in solid-state chemistry. Its structural diversity is highlighted by numerous reported configurations across multiple crystallographic databases, making it a valuable subject for investigating structure-property relationships.
Key Properties
Cross-validated computational properties for KGa3, 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 KGa3. 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 KGa3, 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. |
|---|---|---|---|---|---|
| — | — | 0.41 | 0.0000 | -0.168 | — |
| I-4m2 (No. 119) | tetragonal | 0.23 | 0.0000 | -2.727 | 4.33 |
| I-4m2 (No. 119) | tetragonal | 0.21 | 0.0000 | -0.207 | — |
| — | — | 0.54 | 0.0478 | -0.120 | — |
| Cm (No. 8) | monoclinic | 0.00 | 0.0939 | -0.113 | — |
| — | — | 0.00 | 0.1772 | 0.009 | — |
| — | — | 0.00 | 0.3001 | 0.132 | — |
| — | — | 0.00 | 0.3165 | 0.148 | — |
| — | — | 0.00 | 0.3697 | 0.202 | — |
| P-1 (No. 2) | triclinic | — | — | — | 5.28 |
| P21/m (No. 11) | monoclinic | — | — | — | 3.87 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 1.93 |
Applications
Where KGa3 is used.
Frequently Asked Questions
Common questions about KGa3, answered from cross-validated data.
What is KGa3?
KGa3 is a thermodynamically stable semiconducting intermetallic compound formed from potassium and gallium.
What is KGa3 used for?
What is the band gap of KGa3?
Is KGa3 a metal, semiconductor, or insulator?
Is KGa3 thermodynamically stable?
What is the crystal structure of KGa3?
What is the density of KGa3?
How many polymorphs of KGa3 are known?
What elements does KGa3 contain?
Where does the data for KGa3 come from?
How It Compares
As a distinct intermetallic phase, KGa3 serves as a foundational example of the complex bonding environments possible between alkali metals and group thirteen elements, providing a benchmark for stability and electronic behavior in this chemical space.
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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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.
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