HoOF
HoOF is a thermodynamically stable holmium oxyfluoride that functions as a wide-band-gap insulator.
About HoOF
HoOF is a stable inorganic compound composed of holmium, oxygen, and fluorine. As a wide-band-gap insulator, it exhibits robust electronic characteristics that make it an interesting candidate for specialized dielectric or optical applications where structural integrity is paramount. Its presence on the convex hull confirms its thermodynamic stability, ensuring it remains a reliable subject for fundamental materials research. Given the multiple reported structures, it offers a versatile platform for investigating rare-earth oxyfluoride phases. These materials are frequently explored for their unique luminescence properties and potential use in advanced ceramic or coating technologies.
Key Properties
Cross-validated computational properties for HoOF, 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 HoOF. 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 HoOF, 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. |
|---|---|---|---|---|---|
| R-3m (No. 166) | trigonal | 5.34 | 0.0000 | -4.159 | — |
| — | — | 5.24 | 0.0000 | -4.187 | — |
| R-3m (No. 166) | trigonal | 5.09 | 0.0000 | -8.095 | 8.63 |
| — | — | 5.39 | 0.0042 | -4.183 | — |
| — | — | 5.14 | 0.0129 | -4.174 | — |
| — | — | 5.23 | 0.0188 | -4.168 | — |
| — | — | 5.29 | 0.0319 | -4.155 | — |
| — | — | 5.10 | 0.0508 | -4.136 | — |
| — | — | 4.86 | 0.0952 | -4.092 | — |
| — | — | 2.87 | 0.1427 | -4.044 | — |
| P1 (No. 1) | triclinic | — | — | — | 7.41 |
| P21 (No. 4) | monoclinic | — | — | — | 7.80 |
Applications
Where HoOF is used.
Frequently Asked Questions
Common questions about HoOF, answered from cross-validated data.
What is HoOF?
HoOF is a thermodynamically stable holmium oxyfluoride that functions as a wide-band-gap insulator.
What is HoOF used for?
What is the band gap of HoOF?
Is HoOF a metal, semiconductor, or insulator?
Is HoOF thermodynamically stable?
What is the crystal structure of HoOF?
How many polymorphs of HoOF are known?
What elements does HoOF contain?
Where does the data for HoOF come from?
How It Compares
As a rare-earth oxyfluoride, HoOF represents a stable, insulating phase within the broader family of lanthanide-based compounds. While specific sibling comparisons are limited, it serves as a representative example of how holmium-based systems maintain structural stability while providing the wide-gap electronic profile necessary for specialized optical and electronic components.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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