KBaP
KBaP is a semiconducting ternary phosphide compound that exists in several distinct structural forms.
About KBaP
KBaP is a ternary phosphide composed of potassium, barium, and phosphorus. As a semiconducting material, it represents a specialized chemical system that has been identified across multiple structural databases, reflecting a complex landscape of potential atomic arrangements.
Due to its position relative to the thermodynamic ground state, this compound is considered metastable. Its existence in multiple reported structures highlights its significance in fundamental materials research, where understanding the formation of such complex phosphides is essential for advancing solid-state chemistry.
Key Properties
Cross-validated computational properties for KBaP, 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 KBaP. 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 KBaP, 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. |
|---|---|---|---|---|---|
| — | — | 1.28 | 0.0000 | -0.769 | — |
| — | — | 1.31 | 0.0109 | -0.758 | — |
| F-43m (No. 216) | cubic | 1.22 | 0.3049 | -0.425 | — |
| F-43m (No. 216) | cubic | 1.16 | 0.4227 | -3.062 | 3.45 |
| P-1 (No. 2) | triclinic | — | — | — | 2.33 |
| P-1 (No. 2) | triclinic | — | — | — | 2.53 |
| P-1 (No. 2) | triclinic | — | — | — | 2.85 |
Frequently Asked Questions
Common questions about KBaP, answered from cross-validated data.
What is KBaP?
KBaP is a semiconducting ternary phosphide compound that exists in several distinct structural forms.
What is the band gap of KBaP?
Is KBaP a metal, semiconductor, or insulator?
Is KBaP thermodynamically stable?
What is the crystal structure of KBaP?
How many polymorphs of KBaP are known?
What elements does KBaP contain?
Where does the data for KBaP come from?
How It Compares
As a unique ternary phosphide, KBaP serves as a distinct entry in the field of inorganic semiconductors. Without direct structural siblings in this specific class, it stands as a standalone example of how alkali and alkaline earth metals can be combined with pnictogens to create diverse, albeit often metastable, electronic materials.
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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