NbCrO4
Niobium chromium oxide is a mixed-metal oxide material studied for its structural and electronic properties. It is primarily utilized in materials science research to explore potential applications in catalysis and advanced ceramic components.
Overview
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.
0.64–3.04 eV
Range across DFT structures
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.
0.006 eV/atom
Best (lowest) across sources
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.
Near hull (likely stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
22
3 databases, 5 space groups
Crystallography
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. |
|---|---|---|---|---|---|
| I41md (No. 109) | tetragonal | 0.00 | 0.0064 | -9.341 | 5.24 |
| Pbcn (No. 60) | orthorhombic | 1.88 | 0.0085 | -9.339 | 5.38 |
| C2/m (No. 12) | monoclinic | 3.04 | 0.0125 | -9.335 | 4.63 |
| Cmmm (No. 65) | orthorhombic | 0.64 | 0.0269 | -9.320 | 5.08 |
| I-4m2 (No. 119) | tetragonal | 0.78 | 0.0415 | -9.306 | 4.56 |
| I41md (No. 109) | Tetragonal | — | — | — | 5.43 |
| Pbcn (No. 60) | — | — | — | — | — |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.77 |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.60 |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.43 |
| I41md (No. 109) | Tetragonal | — | — | — | 5.22 |
| Cmmm (No. 65) | — | — | — | — | — |
Uses
Applications
Where NbCrO4 is used.
Catalysis researchCeramic materials developmentSolid-state chemistry studies
Reference
Frequently Asked Questions
Common questions about NbCrO4, answered from cross-validated data.
What is NbCrO4?
Niobium chromium oxide is a mixed-metal oxide material studied for its structural and electronic properties. It is primarily utilized in materials science research to explore potential applications in catalysis and advanced ceramic components.
More questions
What is NbCrO4 used for?
NbCrO4 is used in catalysis research, ceramic materials development, and solid-state chemistry studies.
What is the band gap of NbCrO4?
NbCrO4 has a DFT-computed band gap of 0.64–3.04 eV across 22 reported structures.
Is NbCrO4 a metal, semiconductor, or insulator?
With a wide band gap up to 3.04 eV it is an insulator / wide-band-gap material.
Is NbCrO4 thermodynamically stable?
NbCrO4 has a lowest energy above hull of 0.006 eV/atom (near hull (likely stable)).
What is the crystal structure of NbCrO4?
The lowest-energy reported polymorph of NbCrO4 is tetragonal symmetry, space group I41md (No. 109).
What is the density of NbCrO4?
The computed density of the ground-state structure of NbCrO4 is 5.24 g/cm³.
How many polymorphs of NbCrO4 are known?
22 structures of NbCrO4 are reported across 3 databases, spanning 5 distinct space groups.
What elements does NbCrO4 contain?
NbCrO4 contains Cr, Nb, and O (3 elements).
Where does the data for NbCrO4 come from?
NbCrO4 data is cross-referenced from materials_project, mpaloe, jarvis.
Explore
Related Compounds
Other Spinel Oxide Catalysts in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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