LiBiF4
LiBiF4 is a thermodynamically stable, wide-band-gap insulating fluoride material with diverse structural possibilities.
About LiBiF4
LiBiF4 is a distinct inorganic fluoride compound characterized by its wide-band-gap insulating electronic profile. As a material that sits firmly on the convex hull, it exhibits significant thermodynamic stability, making it a robust candidate for research into advanced solid-state materials.
Its structural versatility is highlighted by multiple reported configurations across various databases. This stability and electronic nature suggest potential utility in fields requiring stable, non-conductive fluoride matrices, particularly where precise structural control is necessary for performance.
Key Properties
Cross-validated computational properties for LiBiF4, 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 LiBiF4. 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 LiBiF4, 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. |
|---|---|---|---|---|---|
| — | — | 5.00 | 0.0000 | -2.899 | — |
| I41/a (No. 88) | tetragonal | 4.85 | 0.0000 | -5.172 | 6.31 |
| I41/a (No. 88) | tetragonal | 5.02 | 0.0061 | -2.785 | — |
| I41/a (No. 88) | tetragonal | — | — | — | 6.10 |
| I41/a (No. 88) | tetragonal | — | — | — | 5.96 |
| I41/a (No. 88) | tetragonal | — | — | — | 6.28 |
| I41/a (No. 88) | tetragonal | — | — | — | 6.22 |
Applications
Where LiBiF4 is used.
Frequently Asked Questions
Common questions about LiBiF4, answered from cross-validated data.
What is LiBiF4?
LiBiF4 is a thermodynamically stable, wide-band-gap insulating fluoride material with diverse structural possibilities.
What is LiBiF4 used for?
What is the band gap of LiBiF4?
Is LiBiF4 a metal, semiconductor, or insulator?
Is LiBiF4 thermodynamically stable?
What is the crystal structure of LiBiF4?
What is the density of LiBiF4?
How many polymorphs of LiBiF4 are known?
What elements does LiBiF4 contain?
Where does the data for LiBiF4 come from?
How It Compares
As a unique fluoride compound, LiBiF4 represents a specialized entry in the broader landscape of lithium-based inorganic materials. While it currently lacks direct structural siblings in this specific classification, its position on the convex hull distinguishes it as a highly stable material compared to more metastable fluoride phases.
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)
- 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.
Analyze LiBiF4 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →