K3As
K3As is a stable, semiconducting binary compound composed of potassium and arsenic.
About K3As
K3As is a binary arsenide compound that exhibits semiconducting electronic behavior. As a thermodynamically stable phase located on the convex hull, it represents a robust configuration within its chemical system, making it an interesting subject for fundamental materials research. Its stability suggests potential for reliable performance in specialized solid-state applications where precise electronic control is required. The compound has been characterized through multiple structural studies, highlighting its significance in the broader landscape of alkali metal pnictides.
Key Properties
Cross-validated computational properties for K3As, 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 K3As. 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 K3As, 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. |
|---|---|---|---|---|---|
| — | — | 0.26 | 0.0000 | -0.336 | — |
| P63/mmc (No. 194) | hexagonal | 0.21 | 0.0000 | -0.437 | — |
| P63/mmc (No. 194) | hexagonal | 0.11 | 0.0000 | -2.319 | 2.15 |
| — | — | 0.26 | 0.0015 | -0.335 | — |
| — | — | 0.00 | 0.0167 | -0.320 | — |
| — | — | 0.00 | 0.0177 | -0.319 | — |
| — | — | 0.67 | 0.0516 | -0.285 | — |
| — | — | 0.67 | 0.0516 | -0.285 | — |
| — | — | 0.00 | 0.1152 | -0.221 | — |
| Pm-3m (No. 221) | cubic | 0.00 | 0.1694 | -0.267 | — |
| — | — | 0.00 | 0.2029 | -0.134 | — |
| P63/mmc (No. 194) | hexagonal | — | — | — | 2.13 |
Applications
Where K3As is used.
Frequently Asked Questions
Common questions about K3As, answered from cross-validated data.
What is K3As?
K3As is a stable, semiconducting binary compound composed of potassium and arsenic.
What is K3As used for?
What is the band gap of K3As?
Is K3As a metal, semiconductor, or insulator?
Is K3As thermodynamically stable?
What is the crystal structure of K3As?
How many polymorphs of K3As are known?
What elements does K3As contain?
Where does the data for K3As come from?
How It Compares
As a member of the alkali metal pnictide family, K3As stands out for its thermodynamic stability and well-defined structural profile. While many materials in this class are highly reactive or metastable, this compound maintains a stable state that facilitates its investigation as a semiconductor in experimental material science.
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.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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