VHO3
VHO3 is a semiconducting vanadium-based compound that is considered a likely candidate for laboratory synthesis due to its favorable thermodynamic stability.
About VHO3
VHO3 is a semiconducting inorganic compound composed of vanadium, hydrogen, and oxygen. Its position near the thermodynamic stability hull suggests that it is a viable target for experimental synthesis and further structural characterization. The material exhibits a complex structural landscape, as evidenced by the significant number of reported configurations across major materials databases. This structural diversity highlights its potential for exploration in advanced electronic or catalytic applications where specific atomic arrangements are required. As a semiconducting phase, it offers a distinct platform for investigating charge transport properties in vanadium-oxygen systems. Its stability profile indicates that while it may not be the most common ground-state phase, it remains a chemically accessible material for researchers studying metastable oxides and hydroxides.
Key Properties
Cross-validated computational properties for VHO3, 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 VHO3. 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 VHO3, 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. |
|---|---|---|---|---|---|
| P21/m (No. 11) | monoclinic | 1.88 | 0.0072 | -1.973 | — |
| P1 (No. 1) | triclinic | 1.90 | 0.0146 | -1.966 | — |
| P21/m (No. 11) | monoclinic | 2.11 | 0.0221 | -7.429 | 2.91 |
| P21 (No. 4) | monoclinic | 2.09 | 0.0249 | -7.426 | 2.97 |
| P21 (No. 4) | monoclinic | 2.10 | 0.0485 | -7.402 | 2.78 |
| P1 (No. 1) | triclinic | 1.87 | 0.0488 | -7.402 | 2.74 |
| P21 (No. 4) | monoclinic | 2.14 | 0.0492 | -7.402 | 2.87 |
| P1 (No. 1) | triclinic | 0.00 | 0.0640 | -7.387 | 2.53 |
| P1 (No. 1) | triclinic | 0.66 | 0.0692 | -7.382 | 2.55 |
| — | — | 2.36 | 0.0980 | -1.841 | — |
| — | — | 2.68 | 0.1025 | -1.837 | — |
| — | — | 2.52 | 0.1259 | -1.814 | — |
Applications
Where VHO3 is used.
Frequently Asked Questions
Common questions about VHO3, answered from cross-validated data.
What is VHO3?
VHO3 is a semiconducting vanadium-based compound that is considered a likely candidate for laboratory synthesis due to its favorable thermodynamic stability.
What is VHO3 used for?
What is the band gap of VHO3?
Is VHO3 a metal, semiconductor, or insulator?
Is VHO3 thermodynamically stable?
What is the crystal structure of VHO3?
How many polymorphs of VHO3 are known?
What elements does VHO3 contain?
Where does the data for VHO3 come from?
How It Compares
As a unique semiconducting phase in the vanadium-hydrogen-oxygen system, VHO3 serves as a foundational reference point for exploring complex oxide chemistry where thermodynamic stability is finely balanced, providing a distinct structural alternative to simpler vanadium oxides.
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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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