K3NbSe4
K3NbSe4 is a thermodynamically stable semiconducting material composed of potassium, niobium, and selenium.
About K3NbSe4
K3NbSe4 is a semiconducting ternary chalcogenide that occupies a stable position on the thermodynamic convex hull. Its composition, featuring potassium, niobium, and selenium, suggests a complex structural arrangement typical of materials that balance ionic and covalent bonding characteristics.
As a stable compound with multiple reported structural variants across databases, K3NbSe4 serves as a significant subject for researchers investigating the electronic properties of niobium-based chalcogenides. Its semiconducting nature makes it a candidate for fundamental studies in solid-state chemistry and potential electronic applications.
Key Properties
Cross-validated computational properties for K3NbSe4, aggregated across 5 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 K3NbSe4. 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 K3NbSe4, 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. |
|---|---|---|---|---|---|
| — | — | 1.92 | 0.0000 | -1.132 | — |
| Pnma (No. 62) | orthorhombic | 1.82 | 0.0000 | -4.783 | 3.29 |
| Pnma (No. 62) | orthorhombic | 1.81 | 0.0000 | -1.197 | — |
| — | — | 1.79 | 0.0313 | -1.101 | — |
| Pnma (No. 62) | orthorhombic | — | — | — | 3.18 |
| I-43m (No. 217) | cubic | — | — | — | — |
| Pnma (No. 62) | orthorhombic | — | — | — | 3.26 |
| Pnma (No. 62) | orthorhombic | — | — | — | 3.23 |
Applications
Where K3NbSe4 is used.
Frequently Asked Questions
Common questions about K3NbSe4, answered from cross-validated data.
What is K3NbSe4?
K3NbSe4 is a thermodynamically stable semiconducting material composed of potassium, niobium, and selenium.
What is K3NbSe4 used for?
What is the band gap of K3NbSe4?
Is K3NbSe4 a metal, semiconductor, or insulator?
Is K3NbSe4 thermodynamically stable?
What is the crystal structure of K3NbSe4?
What is the density of K3NbSe4?
How many polymorphs of K3NbSe4 are known?
What elements does K3NbSe4 contain?
Where does the data for K3NbSe4 come from?
How It Compares
As a standalone entry in this specific structural class, K3NbSe4 represents a baseline for understanding the stability and electronic behavior of alkali-metal niobium selenides. Its position on the convex hull highlights its robust formation energy, setting a benchmark for future investigations into related ternary or quaternary chalcogenide systems.
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.
- nomad — Data from NOMAD (nomad-lab.eu). Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019). (CC-BY-4.0)
Analyze K3NbSe4 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →