NbCrO4
NbCrO4 is an insulating spinel oxide that is considered a viable target for synthesis in catalytic research.
About NbCrO4
NbCrO4 is an insulating spinel oxide characterized by its wide-gap electronic structure. As a near-hull stable compound, it represents a promising candidate for experimental synthesis and investigation within the broader family of complex transition metal oxides.
This material is primarily studied for its potential utility in catalytic applications. Its structural configuration and electronic properties make it a subject of interest for researchers looking to develop stable, oxide-based catalysts for chemical processes.
Key Properties
Cross-validated computational properties for NbCrO4, 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 NbCrO4. 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 NbCrO4, 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. |
|---|---|---|---|---|---|
| — | — | 2.48 | 0.0000 | -2.718 | — |
| Pbcn (No. 60) | orthorhombic | 0.54 | 0.0000 | -2.491 | — |
| — | — | 2.38 | 0.0021 | -2.716 | — |
| I41md (No. 109) | tetragonal | 0.00 | 0.0064 | -9.341 | 5.24 |
| Pbcn (No. 60) | orthorhombic | 1.98 | 0.0085 | -9.339 | 5.38 |
| I41md (No. 109) | tetragonal | 0.71 | 0.0113 | -2.480 | — |
| C2/m (No. 12) | monoclinic | 1.67 | 0.0125 | -9.335 | 4.63 |
| — | — | 1.72 | 0.0250 | -2.693 | — |
| Cmmm (No. 65) | orthorhombic | 0.64 | 0.0269 | -9.320 | 5.08 |
| Cmmm (No. 65) | orthorhombic | 0.00 | 0.0341 | -2.457 | — |
| I-4m2 (No. 119) | tetragonal | 1.11 | 0.0415 | -9.306 | 4.56 |
| I-4m2 (No. 119) | tetragonal | 0.00 | 0.0783 | -2.413 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting NbCrO4.
Applications
Where NbCrO4 is used.
Frequently Asked Questions
Common questions about NbCrO4, answered from cross-validated data.
What is NbCrO4?
NbCrO4 is an insulating spinel oxide that is considered a viable target for synthesis in catalytic research.
What is NbCrO4 used for?
What is the band gap of NbCrO4?
Is NbCrO4 a metal, semiconductor, or insulator?
Is NbCrO4 thermodynamically stable?
What is the crystal structure of NbCrO4?
What is the density of NbCrO4?
How many polymorphs of NbCrO4 are known?
How is NbCrO4 synthesized?
What elements does NbCrO4 contain?
Where does the data for NbCrO4 come from?
How It Compares
Within the spinel oxide catalysts class.
Within the diverse class of spinel and related transition metal oxides, NbCrO4 occupies a unique niche compared to more common members like ZnO or NiO. While compounds such as MgAl2O4 serve as structural benchmarks for the spinel framework, NbCrO4 is distinguished by its specific combination of niobium and chromium, positioning it as a specialized candidate for catalytic research where electronic insulation is a desired trait.
Related Compounds
Other Spinel Oxide Catalysts in the database.
Data sources & attribution
- 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)
- 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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
Analyze NbCrO4 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →