NdCrO4
NdCrO4 is a stable, semiconducting mixed-metal oxide used primarily in catalytic research.
About NdCrO4
NdCrO4 is a semiconducting oxide that sits firmly on the thermodynamic convex hull, indicating high structural stability. As a member of the spinel-related oxide family, it leverages the unique electronic interactions between neodymium and chromium to facilitate complex chemical transformations.
This material is primarily investigated for its catalytic potential, where its stable crystalline framework supports efficient surface reactions. Its semiconducting nature makes it a compelling candidate for applications requiring precise electronic control during redox processes.
Key Properties
Cross-validated computational properties for NdCrO4, aggregated across 2 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 NdCrO4. 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 NdCrO4, 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. |
|---|---|---|---|---|---|
| — | — | 0.86 | 0.0000 | -2.687 | — |
| I41/amd (No. 141) | tetragonal | 0.30 | 0.0000 | -8.441 | 5.02 |
| I41/amd (No. 141) | tetragonal | 0.00 | 0.0000 | -2.781 | — |
| — | — | 0.34 | 0.0093 | -2.678 | — |
| — | — | 0.34 | 0.0114 | -2.676 | — |
| — | — | 0.86 | 0.1169 | -2.570 | — |
| I41/amd (No. 141) | tetragonal | — | — | — | 5.05 |
| I41/amd (No. 141) | tetragonal | — | — | — | 5.07 |
| I41/amd (No. 141) | tetragonal | — | — | — | 5.15 |
Synthesis Routes
Literature-extracted synthesis procedures targeting NdCrO4.
Applications
Where NdCrO4 is used.
Frequently Asked Questions
Common questions about NdCrO4, answered from cross-validated data.
What is NdCrO4?
NdCrO4 is a stable, semiconducting mixed-metal oxide used primarily in catalytic research.
What is NdCrO4 used for?
What is the band gap of NdCrO4?
Is NdCrO4 a metal, semiconductor, or insulator?
Is NdCrO4 thermodynamically stable?
What is the crystal structure of NdCrO4?
What is the density of NdCrO4?
How many polymorphs of NdCrO4 are known?
How is NdCrO4 synthesized?
What elements does NdCrO4 contain?
Where does the data for NdCrO4 come from?
How It Compares
Within the spinel oxide catalysts class.
Unlike the simple binary oxides such as NiO or ZnO, NdCrO4 belongs to a more complex class of mixed-metal oxides that share structural similarities with perovskite-like catalysts such as LaMnO3. While simple oxides often serve as fundamental building blocks, NdCrO4 offers a more nuanced electronic environment, providing a distinct alternative to the widely studied MgAl2O4 spinel structure.
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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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)
- 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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