SrLi2Nb2O7
SrLi2Nb2O7 is a semiconducting mixed-metal oxide that is theoretically stable enough to be synthesized for experimental study.
About SrLi2Nb2O7
SrLi2Nb2O7 is a complex oxide composed of strontium, lithium, niobium, and oxygen. Its electronic character as a semiconductor makes it an intriguing subject for investigation in solid-state chemistry and materials science.
Because it is classified as a near-hull material, it is considered thermodynamically accessible for experimental synthesis. The presence of multiple reported structures across databases suggests a rich structural landscape that warrants further exploration for potential functional properties.
Key Properties
Cross-validated computational properties for SrLi2Nb2O7, 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 SrLi2Nb2O7. 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 SrLi2Nb2O7, 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. |
|---|---|---|---|---|---|
| — | — | 1.95 | 0.0094 | -2.858 | — |
| Cmcm (No. 63) | orthorhombic | 1.66 | 0.0107 | -8.044 | 4.50 |
| I4/mmm (No. 139) | tetragonal | 1.51 | 0.0143 | -2.824 | — |
| — | — | 1.57 | 0.0157 | -2.851 | — |
| — | — | 1.57 | 0.0162 | -2.851 | — |
| I4/mmm (No. 139) | tetragonal | 1.47 | 0.0164 | -8.038 | 4.47 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 4.71 |
| Fmmm (No. 69) | orthorhombic | — | — | — | 4.70 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 4.66 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 4.58 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 4.50 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 4.55 |
Synthesis Routes
Literature-extracted synthesis procedures targeting SrLi2Nb2O7.
Applications
Where SrLi2Nb2O7 is used.
Frequently Asked Questions
Common questions about SrLi2Nb2O7, answered from cross-validated data.
What is SrLi2Nb2O7?
SrLi2Nb2O7 is a semiconducting mixed-metal oxide that is theoretically stable enough to be synthesized for experimental study.
What is SrLi2Nb2O7 used for?
What is the band gap of SrLi2Nb2O7?
Is SrLi2Nb2O7 a metal, semiconductor, or insulator?
Is SrLi2Nb2O7 thermodynamically stable?
What is the crystal structure of SrLi2Nb2O7?
What is the density of SrLi2Nb2O7?
How many polymorphs of SrLi2Nb2O7 are known?
How is SrLi2Nb2O7 synthesized?
What elements does SrLi2Nb2O7 contain?
Where does the data for SrLi2Nb2O7 come from?
How It Compares
As a unique oxide in its compositional space, SrLi2Nb2O7 serves as a representative example of how lithium-niobium-strontium systems can form stable, semiconducting architectures that bridge the gap between simple binary oxides and more complex multi-component ceramics.
Data sources & attribution
- 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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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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