BiF2Li
BiF2Li is a semiconducting ternary fluoride compound that exhibits metastable characteristics and multiple potential structural configurations.
About BiF2Li
BiF2Li is a complex ternary fluoride material characterized by its semiconducting electronic nature. Its composition, involving bismuth, fluorine, and lithium, places it within a specialized group of inorganic compounds that are currently being explored for their unique structural arrangements.
While multiple structural configurations have been identified across various databases, the material is noted for being thermodynamically unstable relative to its constituent phases. This positioning above the hull suggests that while it is an intriguing subject for computational study, it may present significant challenges for experimental synthesis and long-term stability.
Key Properties
Cross-validated computational properties for BiF2Li, 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.
Reported Structures
Lowest-energy structures reported for BiF2Li, 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. |
|---|---|---|---|---|---|
| I41/a (No. 88) | tetragonal | 0.31 | 0.3320 | -18.924 | 6.67 |
| — | — | — | — | — | 6.60 |
| — | — | — | — | — | — |
| — | — | — | — | — | 6.51 |
Frequently Asked Questions
Common questions about BiF2Li, answered from cross-validated data.
What is BiF2Li?
BiF2Li is a semiconducting ternary fluoride compound that exhibits metastable characteristics and multiple potential structural configurations.
What is the band gap of BiF2Li?
Is BiF2Li a metal, semiconductor, or insulator?
Is BiF2Li thermodynamically stable?
What is the crystal structure of BiF2Li?
What is the density of BiF2Li?
How many polymorphs of BiF2Li are known?
What elements does BiF2Li contain?
Where does the data for BiF2Li come from?
How It Compares
As a unique ternary fluoride, BiF2Li represents a distinct case study in the landscape of bismuth-based halides. Unlike more common, highly stable fluoride frameworks, this compound occupies a metastable region, highlighting the complex interplay between its elemental components and the energy landscape of its crystalline structures.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- alexandria — Data from alexandria.
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