NbPO5
NbPO5 is a stable, wide-gap insulating compound consisting of niobium, phosphorus, and oxygen atoms.
About NbPO5
NbPO5 is a thermodynamically stable inorganic compound composed of niobium, phosphorus, and oxygen. As a wide-gap insulator, it exhibits robust electronic characteristics that make it a subject of interest for structural studies and specialized material design.
With numerous reported structures across multiple databases, this compound demonstrates significant structural versatility. Its stability on the convex hull underscores its potential as a reliable building block in complex chemical systems.
Key Properties
Cross-validated computational properties for NbPO5, 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 NbPO5. 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 NbPO5, 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. |
|---|---|---|---|---|---|
| P4/n (No. 85) | tetragonal | 3.21 | 0.0000 | -2.546 | — |
| — | — | 2.63 | 0.0000 | -2.770 | — |
| Pna21 (No. 33) | orthorhombic | 2.26 | 0.0000 | -8.681 | 3.28 |
| Pnma (No. 62) | orthorhombic | 2.16 | 0.0002 | -8.681 | 3.25 |
| P4/n (No. 85) | tetragonal | 3.21 | 0.0007 | -2.546 | — |
| P4/n (No. 85) | tetragonal | 3.21 | 0.0009 | -2.545 | — |
| P21/c (No. 14) | monoclinic | 2.38 | 0.0009 | -8.680 | 3.33 |
| — | — | 2.78 | 0.0047 | -2.766 | — |
| P4/nmm (No. 129) | tetragonal | 3.12 | 0.0072 | -2.539 | — |
| Pnma (No. 62) | orthorhombic | 3.00 | 0.0217 | -8.659 | 3.58 |
| P4/nmm (No. 129) | tetragonal | 3.08 | 0.0227 | -8.658 | 3.79 |
| P4/n (No. 85) | tetragonal | 3.20 | 0.0241 | -8.657 | 3.77 |
Applications
Where NbPO5 is used.
Frequently Asked Questions
Common questions about NbPO5, answered from cross-validated data.
What is NbPO5?
NbPO5 is a stable, wide-gap insulating compound consisting of niobium, phosphorus, and oxygen atoms.
What is NbPO5 used for?
What is the band gap of NbPO5?
Is NbPO5 a metal, semiconductor, or insulator?
Is NbPO5 thermodynamically stable?
What is the crystal structure of NbPO5?
How many polymorphs of NbPO5 are known?
What elements does NbPO5 contain?
Where does the data for NbPO5 come from?
How It Compares
As a distinct member of its chemical family, NbPO5 occupies a unique position due to its high thermodynamic stability and well-documented structural diversity, serving as a benchmark for insulating niobium-phosphorus-oxygen frameworks.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
Analyze NbPO5 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →