K3Bi
Potassium bismuthide is an intermetallic compound composed of potassium and bismuth. It is primarily studied in materials science for its unique electronic properties and potential as a precursor in the synthesis of specialized bismuth-based materials.
BiK
Overview
Key Properties
Cross-validated computational properties for K3Bi, 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.
0.02–0.13 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
18
3 databases, 6 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for K3Bi, 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. |
|---|---|---|---|---|---|
| P63cm (No. 185) | hexagonal | 0.02 | 0.0000 | -19.640 | 2.98 |
| P63/mmc (No. 194) | hexagonal | 0.04 | 0.0004 | -19.640 | 2.99 |
| Fm-3m (No. 225) | cubic | 0.13 | 0.0144 | -19.626 | 3.38 |
| P63/mmc (No. 194) | Hexagonal | — | — | — | 2.96 |
| P63cm (No. 185) | Hexagonal | — | — | — | 2.90 |
| P63cm (No. 185) | Hexagonal | — | — | — | 2.93 |
| P63cm (No. 185) | Hexagonal | — | — | — | 2.98 |
| P63/mmc (No. 194) | — | — | — | — | — |
| Pm-3m (No. 221) | — | — | — | — | — |
| P21/m (No. 11) | Monoclinic | — | — | — | 1.70 |
| P63/mmc (No. 194) | Hexagonal | — | — | — | 2.89 |
| Fm-3m (No. 225) | — | — | — | — | — |
Uses
Applications
Where K3Bi is used.
Materials science researchSolid-state chemistry studiesPrecursor for chemical synthesis
Reference
Frequently Asked Questions
Common questions about K3Bi, answered from cross-validated data.
What is K3Bi?
Potassium bismuthide is an intermetallic compound composed of potassium and bismuth. It is primarily studied in materials science for its unique electronic properties and potential as a precursor in the synthesis of specialized bismuth-based materials.
More questions
What is K3Bi used for?
K3Bi is used in materials science research, solid-state chemistry studies, and precursor for chemical synthesis.
What is the band gap of K3Bi?
K3Bi has a DFT-computed band gap of 0.02–0.13 eV across 18 reported structures.
Is K3Bi a metal, semiconductor, or insulator?
With a band gap up to 0.13 eV it is a semiconductor.
Is K3Bi thermodynamically stable?
Yes — K3Bi sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of K3Bi?
The lowest-energy reported polymorph of K3Bi is hexagonal symmetry, space group P63cm (No. 185).
What is the density of K3Bi?
The computed density of the ground-state structure of K3Bi is 2.98 g/cm³.
How many polymorphs of K3Bi are known?
18 structures of K3Bi are reported across 3 databases, spanning 6 distinct space groups.
What elements does K3Bi contain?
K3Bi contains Bi and K (2 elements).
Where does the data for K3Bi come from?
K3Bi data is cross-referenced from materials_project, mpaloe, jarvis.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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