InBF4
InBF4 is a thermodynamically stable, insulating inorganic compound with a wide electronic band gap.
About InBF4
InBF4 is a distinct inorganic compound characterized by its insulating electronic nature and high thermodynamic stability. As a material that resides on the convex hull, it represents a robust phase within its chemical system, offering significant interest for researchers studying stable, wide-gap materials.
Its structural versatility is highlighted by multiple reported configurations across various databases. This diversity in atomic arrangement suggests that InBF4 may possess unique physical properties suitable for specialized applications where stable, non-conducting inorganic frameworks are required.
Key Properties
Cross-validated computational properties for InBF4, 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 InBF4. 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 InBF4, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 4.75 | 0.0000 | -2.649 | — |
| Pnma (No. 62) | orthorhombic | 4.53 | 0.0000 | -5.688 | 3.68 |
| — | — | 4.19 | 0.0000 | -2.779 | — |
| Pnma (No. 62) | orthorhombic | 4.75 | 0.0002 | -2.649 | — |
| Pnma (No. 62) | orthorhombic | — | — | — | 3.47 |
| Amm2 (No. 38) | orthorhombic | — | — | — | 6.42 |
| Amm2 (No. 38) | orthorhombic | — | — | — | 4.75 |
| Pm (No. 6) | monoclinic | — | — | — | 4.04 |
Frequently Asked Questions
Common questions about InBF4, answered from cross-validated data.
What is InBF4?
InBF4 is a thermodynamically stable, insulating inorganic compound with a wide electronic band gap.
What is the band gap of InBF4?
Is InBF4 a metal, semiconductor, or insulator?
Is InBF4 thermodynamically stable?
What is the crystal structure of InBF4?
How many polymorphs of InBF4 are known?
What elements does InBF4 contain?
Where does the data for InBF4 come from?
How It Compares
As a thermodynamically stable, wide-band-gap insulator, InBF4 serves as a foundational reference point for exploring indium-based borofluoride systems. Its position on the convex hull establishes it as a baseline for stability in this chemical space, providing a benchmark for evaluating the structural integrity of related complex inorganic compounds.
Data sources & attribution
- 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)
- 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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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