LiNbP2O7
LiNbP2O7 is a semiconducting lithium niobium phosphate compound characterized by its complex crystalline structure and metastable nature.
About LiNbP2O7
LiNbP2O7 is a complex inorganic compound containing lithium, niobium, phosphorus, and oxygen. As a semiconducting material, it represents a specialized composition within phosphate-based systems, offering a unique arrangement of polyhedral units that define its electronic behavior.
While the compound is currently identified as being above the thermodynamic hull, it remains a subject of interest for researchers investigating structural diversity in complex oxides. Its existence across multiple reported structures highlights its role as a notable, albeit metastable, phase in solid-state chemistry.
Key Properties
Cross-validated computational properties for LiNbP2O7, 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 LiNbP2O7. 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 LiNbP2O7, 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. |
|---|---|---|---|---|---|
| P21 (No. 4) | monoclinic | 0.26 | 0.1341 | -7.850 | 3.09 |
| P21 (No. 4) | monoclinic | 0.21 | 0.1440 | -2.281 | — |
| — | — | 0.00 | 0.1548 | -2.472 | — |
| P21 (No. 4) | monoclinic | — | — | — | 3.14 |
| P21 (No. 4) | monoclinic | — | — | — | 3.09 |
| P21 (No. 4) | monoclinic | — | — | — | 3.28 |
Frequently Asked Questions
Common questions about LiNbP2O7, answered from cross-validated data.
What is LiNbP2O7?
LiNbP2O7 is a semiconducting lithium niobium phosphate compound characterized by its complex crystalline structure and metastable nature.
What is the band gap of LiNbP2O7?
Is LiNbP2O7 a metal, semiconductor, or insulator?
Is LiNbP2O7 thermodynamically stable?
What is the crystal structure of LiNbP2O7?
What is the density of LiNbP2O7?
How many polymorphs of LiNbP2O7 are known?
What elements does LiNbP2O7 contain?
Where does the data for LiNbP2O7 come from?
How It Compares
As a unique inorganic phase, LiNbP2O7 occupies a distinct position in the landscape of lithium-containing phosphates. Unlike more common, highly stable battery materials, this compound serves as an interesting case study in structural complexity and metastable synthesis pathways.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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