NdZrO3
NdZrO3 is a metastable, semimetallic perovskite oxide used in fundamental materials research.
About NdZrO3
NdZrO3 is a complex perovskite oxide composed of neodymium, zirconium, and oxygen. As a metastable material, it represents an intriguing subject for structural studies, with multiple reported configurations documented across various databases. Its electronic character is defined as near-zero-gap, placing it in the semimetallic regime of perovskite oxides.
This compound is primarily of interest in fundamental condensed matter physics and materials science research. Its structural diversity and semimetallic nature make it a candidate for exploring electronic transitions and lattice-driven phenomena that are characteristic of complex oxide systems.
Key Properties
Cross-validated computational properties for NdZrO3, 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 NdZrO3. 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 NdZrO3, 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. |
|---|---|---|---|---|---|
| I-4m2 (No. 119) | tetragonal | 0.13 | 0.0419 | -3.426 | — |
| I-4m2 (No. 119) | tetragonal | 0.05 | 0.0861 | -9.195 | 6.06 |
| — | — | 0.00 | 0.1552 | -3.332 | — |
| — | — | 0.00 | 0.1804 | -3.307 | — |
| — | — | 0.00 | 0.1927 | -3.295 | — |
| Pbam (No. 55) | orthorhombic | 0.00 | 0.2000 | -9.082 | 6.58 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.2000 | -9.081 | 6.58 |
| — | — | 0.00 | 0.2065 | -3.281 | — |
| — | — | 0.00 | 0.2326 | -3.255 | — |
| — | — | 0.00 | 0.2350 | -3.253 | — |
| — | — | 0.00 | 0.2690 | -3.218 | — |
| — | — | 0.00 | 0.3038 | -3.184 | — |
Applications
Where NdZrO3 is used.
Frequently Asked Questions
Common questions about NdZrO3, answered from cross-validated data.
What is NdZrO3?
NdZrO3 is a metastable, semimetallic perovskite oxide used in fundamental materials research.
What is NdZrO3 used for?
What is the band gap of NdZrO3?
Is NdZrO3 a metal, semiconductor, or insulator?
Is NdZrO3 thermodynamically stable?
What is the crystal structure of NdZrO3?
How many polymorphs of NdZrO3 are known?
What elements does NdZrO3 contain?
Where does the data for NdZrO3 come from?
How It Compares
Within the perovskite oxides class.
Unlike the widely utilized ferroelectric BaTiO3 or the insulating LaAlO3, NdZrO3 occupies a distinct niche as a metastable, semimetallic perovskite. While materials like LaMnO3 and LaFeO3 are frequently studied for their magnetic and insulating properties, NdZrO3 is distinguished by its electronic state, which positions it differently within the broader family of rare-earth zirconate and transition metal perovskites.
Related Compounds
Other Perovskite Oxides in the database.
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.
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