NdVO3
NdVO3 is a thermodynamically stable semiconducting compound containing neodymium, vanadium, and oxygen.
About NdVO3
NdVO3 is a semiconducting oxide composed of neodymium, vanadium, and oxygen. As a thermodynamically stable compound residing on the convex hull, it represents a robust structural configuration within its chemical system.
This material is of significant interest in condensed matter physics due to its electronic characteristics. Its stable nature makes it a reliable subject for studying the interplay between lattice structure and electronic behavior in transition metal oxides.
Key Properties
Cross-validated computational properties for NdVO3, 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 NdVO3. 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 NdVO3, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 1.56 | 0.0000 | -8.960 | 6.77 |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0000 | -3.124 | — |
| — | — | 1.39 | 0.0025 | -3.193 | — |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0103 | -3.114 | — |
| — | — | 1.52 | 0.0258 | -3.170 | — |
| — | — | 1.36 | 0.0340 | -3.162 | — |
| — | — | 1.36 | 0.0570 | -3.139 | — |
| — | — | 0.00 | 0.0978 | -3.098 | — |
| — | — | 0.00 | 0.1049 | -3.091 | — |
| Pm-3m (No. 221) | cubic | 0.00 | 0.1229 | -3.001 | — |
| — | — | 0.00 | 0.1647 | -3.031 | — |
| — | — | 0.00 | 0.1902 | -3.006 | — |
Applications
Where NdVO3 is used.
Frequently Asked Questions
Common questions about NdVO3, answered from cross-validated data.
What is NdVO3?
NdVO3 is a thermodynamically stable semiconducting compound containing neodymium, vanadium, and oxygen.
What is NdVO3 used for?
What is the band gap of NdVO3?
Is NdVO3 a metal, semiconductor, or insulator?
Is NdVO3 thermodynamically stable?
What is the crystal structure of NdVO3?
How many polymorphs of NdVO3 are known?
What elements does NdVO3 contain?
Where does the data for NdVO3 come from?
How It Compares
As a stable semiconducting oxide, NdVO3 serves as a foundational reference point for understanding the properties of rare-earth vanadates. It occupies a distinct position in the landscape of complex oxides, providing a baseline for researchers investigating the influence of the neodymium cation on the electronic and magnetic properties of the vanadium-oxygen framework.
Data sources & attribution
- 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)
- 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)
- 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.
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