NbRhO4
NbRhO4 is a semiconducting ternary oxide composed of niobium, rhodium, and oxygen that is considered a promising target for experimental synthesis.
About NbRhO4
NbRhO4 is a complex oxide containing niobium and rhodium. As a semiconducting material, it represents an interesting intersection of transition metal chemistry, offering unique electronic properties that distinguish it from simple binary oxides. Its classification as a near-hull phase suggests that it is a viable candidate for experimental synthesis under controlled conditions.
Because of its structural complexity and the presence of multiple transition metals, this compound is primarily studied in the context of materials discovery and solid-state chemistry. Researchers investigate such phases to understand how the interplay between niobium and rhodium cations influences the overall electronic and structural stability of the lattice.
Key Properties
Cross-validated computational properties for NbRhO4, 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 NbRhO4. 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 NbRhO4, 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 | 0.85 | 0.0000 | -1.958 | — |
| I41md (No. 109) | tetragonal | 0.87 | 0.0146 | -8.422 | 6.32 |
| Cmmm (No. 65) | orthorhombic | 0.00 | 0.0350 | -1.923 | — |
| Cmmm (No. 65) | orthorhombic | 0.00 | 0.0551 | -8.382 | 6.18 |
| — | — | 0.00 | 0.3642 | -1.685 | — |
| P4/mmm (No. 123) | tetragonal | — | — | — | 6.50 |
| P4/mmm (No. 123) | tetragonal | — | — | — | 6.33 |
| P4/mmm (No. 123) | tetragonal | — | — | — | 6.94 |
Applications
Where NbRhO4 is used.
Frequently Asked Questions
Common questions about NbRhO4, answered from cross-validated data.
What is NbRhO4?
NbRhO4 is a semiconducting ternary oxide composed of niobium, rhodium, and oxygen that is considered a promising target for experimental synthesis.
What is NbRhO4 used for?
What is the band gap of NbRhO4?
Is NbRhO4 a metal, semiconductor, or insulator?
Is NbRhO4 thermodynamically stable?
What is the crystal structure of NbRhO4?
How many polymorphs of NbRhO4 are known?
What elements does NbRhO4 contain?
Where does the data for NbRhO4 come from?
How It Compares
As an unclassified complex oxide, NbRhO4 occupies a specialized niche in materials science where its specific stoichiometry and electronic behavior are evaluated against broader trends in transition metal oxide stability. It serves as a distinct example of how ternary systems can be tuned to achieve semiconducting characteristics that are not present in simpler constituent oxides.
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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