KMgBi
KMgBi is a thermodynamically stable semiconducting material investigated for its potential role in next-generation photovoltaic and optoelectronic technologies.
About KMgBi
KMgBi is a semiconducting material that occupies a stable position on the thermodynamic convex hull. Its structural characteristics make it a subject of interest for researchers investigating alternative materials for energy conversion applications. The compound is part of a broader class of perovskite-inspired materials that are being explored to overcome the limitations of traditional solar cell components. By leveraging its unique electronic properties, it serves as a candidate for developing more resilient and efficient optoelectronic devices. Its inclusion in multiple structural databases highlights its significance in ongoing materials discovery efforts.
Key Properties
Cross-validated computational properties for KMgBi, 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 KMgBi. 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 KMgBi, 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. |
|---|---|---|---|---|---|
| — | — | 0.66 | 0.0000 | -0.495 | — |
| P4/nmm (No. 129) | tetragonal | 0.56 | 0.0000 | -0.560 | — |
| P4/nmm (No. 129) | tetragonal | 0.39 | 0.0000 | -2.669 | 4.47 |
| — | — | 0.27 | 0.2620 | -0.233 | — |
| — | — | 0.27 | 0.2766 | -0.218 | — |
| — | — | 0.00 | 0.8218 | 0.327 | — |
| P4/nmm (No. 129) | tetragonal | — | — | — | 4.45 |
| P4/nmm (No. 129) | tetragonal | — | — | — | 4.44 |
| P4/nmm (No. 129) | tetragonal | — | — | — | 4.36 |
Applications
Where KMgBi is used.
Frequently Asked Questions
Common questions about KMgBi, answered from cross-validated data.
What is KMgBi?
KMgBi is a thermodynamically stable semiconducting material investigated for its potential role in next-generation photovoltaic and optoelectronic technologies.
What is KMgBi used for?
What is the band gap of KMgBi?
Is KMgBi a metal, semiconductor, or insulator?
Is KMgBi thermodynamically stable?
What is the crystal structure of KMgBi?
How many polymorphs of KMgBi are known?
What elements does KMgBi contain?
Where does the data for KMgBi come from?
How It Compares
Within the halide perovskite photovoltaics class.
Within the diverse family of halide perovskite-related materials, KMgBi distinguishes itself through its thermodynamic stability compared to more volatile or moisture-sensitive members like CsSnI3. While many perovskites in this class are primarily focused on lead-based architectures, KMgBi represents a shift toward alternative elemental compositions that aim to balance electronic performance with structural integrity.
Related Compounds
Other Halide Perovskite Photovoltaics in the database.
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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