AlCrF5
AlCrF5 is a semiconducting fluoride compound that is theoretically stable enough to be a viable target for laboratory synthesis.
About AlCrF5
AlCrF5 is a complex fluoride compound characterized by its semiconducting electronic nature. Its structural arrangement suggests a stable configuration that sits close to the thermodynamic ground state, marking it as a promising candidate for experimental synthesis and characterization.
As a material of interest in inorganic chemistry, it represents a specific combination of aluminum, chromium, and fluorine. Its existence across multiple structural databases highlights its significance in computational materials science as a target for further exploration in solid-state chemistry.
Key Properties
Cross-validated computational properties for AlCrF5, 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 AlCrF5. 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 AlCrF5, 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. |
|---|---|---|---|---|---|
| Immm (No. 71) | orthorhombic | 2.44 | 0.0098 | -6.692 | 3.47 |
| Immm (No. 71) | orthorhombic | 0.00 | 0.0816 | -3.113 | — |
| — | — | 0.00 | 0.0894 | -3.213 | — |
| Immm (No. 71) | orthorhombic | 0.00 | 0.0930 | -3.102 | — |
Applications
Where AlCrF5 is used.
Frequently Asked Questions
Common questions about AlCrF5, answered from cross-validated data.
What is AlCrF5?
AlCrF5 is a semiconducting fluoride compound that is theoretically stable enough to be a viable target for laboratory synthesis.
What is AlCrF5 used for?
What is the band gap of AlCrF5?
Is AlCrF5 a metal, semiconductor, or insulator?
Is AlCrF5 thermodynamically stable?
What is the crystal structure of AlCrF5?
What is the density of AlCrF5?
How many polymorphs of AlCrF5 are known?
What elements does AlCrF5 contain?
Where does the data for AlCrF5 come from?
How It Compares
As a unique fluoride compound, AlCrF5 occupies a distinct niche in materials research, serving as a representative example of how transition metal and main group elements can be integrated into stable, semiconducting fluoride frameworks.
Data sources & attribution
- 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)
- 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)
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