NbHO3
NbHO3 is a metastable, semiconducting inorganic compound composed of niobium, hydrogen, and oxygen.
About NbHO3
NbHO3 is a metastable inorganic compound characterized by its semiconducting electronic nature. As a complex oxide containing hydrogen, it represents a specialized chemical system that requires precise synthesis conditions to maintain its structural integrity. Its existence in multiple reported configurations highlights its role as a subject of interest for fundamental materials research. The compound is significant for researchers exploring the intersection of hydrogen-doped transition metal oxides and semiconducting behavior. Its metastable state suggests potential for tunable properties, making it a candidate for studies focused on phase stability and electronic modulation in advanced solid-state materials.
Key Properties
Cross-validated computational properties for NbHO3, 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 NbHO3. 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 NbHO3, 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. |
|---|---|---|---|---|---|
| P1 (No. 1) | triclinic | 2.33 | 0.0324 | -2.169 | — |
| P1 (No. 1) | triclinic | 2.63 | 0.0336 | -8.142 | 4.00 |
| P1 (No. 1) | triclinic | 2.52 | 0.0451 | -8.131 | 3.92 |
| P1 (No. 1) | triclinic | 0.00 | 0.0787 | -8.097 | 3.94 |
| — | — | 0.00 | 0.9865 | -1.359 | — |
| P1 (No. 1) | triclinic | 0.00 | 3.9943 | -4.182 | 3.92 |
| P1 (No. 1) | triclinic | 0.00 | 4.8653 | -3.311 | 3.94 |
| P1 (No. 1) | triclinic | — | — | — | 4.15 |
| Im-3 (No. 204) | cubic | — | — | — | 4.22 |
| Im-3 (No. 204) | cubic | — | — | — | 4.22 |
| P1 (No. 1) | triclinic | — | — | — | 3.92 |
| P1 (No. 1) | triclinic | — | — | — | 3.97 |
Frequently Asked Questions
Common questions about NbHO3, answered from cross-validated data.
What is NbHO3?
NbHO3 is a metastable, semiconducting inorganic compound composed of niobium, hydrogen, and oxygen.
What is the band gap of NbHO3?
Is NbHO3 a metal, semiconductor, or insulator?
Is NbHO3 thermodynamically stable?
What is the crystal structure of NbHO3?
What is the density of NbHO3?
How many polymorphs of NbHO3 are known?
What elements does NbHO3 contain?
Where does the data for NbHO3 come from?
How It Compares
As a unique inorganic compound, NbHO3 occupies a specialized niche within the broader landscape of transition metal oxides. Without direct structural siblings in this specific classification, it stands as a distinct example of how hydrogen incorporation can influence the electronic landscape of niobium-based systems, serving as a reference point for future investigations into metastable semiconducting 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.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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