LiFeBO4
LiFeBO4 is a semimetallic lithium iron borate compound that is thermodynamically metastable.
About LiFeBO4
LiFeBO4 is a complex borate compound containing lithium and iron. Characterized by its near-zero-gap electronic structure, this material exhibits semimetallic behavior, distinguishing it from typical insulating borates. Its structural data is documented across multiple databases, reflecting ongoing research into its atomic arrangement. The compound is noted for being thermodynamically unstable relative to its decomposition products. Because it sits above the stability hull, it represents a challenging phase for synthesis and practical integration, serving primarily as a subject of fundamental materials science investigation.
Key Properties
Cross-validated computational properties for LiFeBO4, 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 LiFeBO4, 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 | 0.07 | 0.1204 | -7.329 | 3.58 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 3.58 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 3.88 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 3.73 |
| Pnma (No. 62) | — | — | — | — | — |
Frequently Asked Questions
Common questions about LiFeBO4, answered from cross-validated data.
What is LiFeBO4?
LiFeBO4 is a semimetallic lithium iron borate compound that is thermodynamically metastable.
What is the band gap of LiFeBO4?
Is LiFeBO4 a metal, semiconductor, or insulator?
Is LiFeBO4 thermodynamically stable?
What is the crystal structure of LiFeBO4?
What is the density of LiFeBO4?
How many polymorphs of LiFeBO4 are known?
What elements does LiFeBO4 contain?
Where does the data for LiFeBO4 come from?
How It Compares
As a unique phase in the borate family, LiFeBO4 occupies a distinct position due to its semimetallic nature. While many borates are insulating, this compound's electronic profile suggests a more conductive character, marking it as a specialized case within the broader landscape of lithium-iron-based materials.
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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