Li2SiNiO4
Li2SiNiO4 is a wide-band-gap insulating quaternary oxide that is considered thermodynamically stable and a strong candidate for experimental synthesis.
About Li2SiNiO4
Li2SiNiO4 is a complex quaternary oxide that functions as a wide-band-gap insulator. Its electronic structure and composition suggest it is a stable material, positioning it as a viable candidate for experimental synthesis and characterization within solid-state chemistry.
Because it sits near the thermodynamic hull, this compound is considered a high-priority target for researchers exploring new functional materials. Its structural versatility is evidenced by the significant number of reported configurations, indicating a rich potential for tuning its properties for specific technological needs.
Key Properties
Cross-validated computational properties for Li2SiNiO4, 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 Li2SiNiO4. 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 Li2SiNiO4, 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. |
|---|---|---|---|---|---|
| — | — | 3.57 | 0.0132 | -2.358 | — |
| Pmn21 (No. 31) | orthorhombic | 3.22 | 0.0157 | -6.803 | 3.28 |
| Pnma (No. 62) | orthorhombic | 3.24 | 0.0176 | -6.801 | 3.28 |
| Pc (No. 7) | monoclinic | 3.36 | 0.0209 | -6.798 | 3.23 |
| Pnma (No. 62) | orthorhombic | 3.11 | 0.0227 | -6.796 | 3.24 |
| Pna21 (No. 33) | orthorhombic | 3.58 | 0.0233 | -6.795 | 3.22 |
| Pna21 (No. 33) | orthorhombic | 3.35 | 0.0260 | -6.793 | 3.24 |
| P21/c (No. 14) | monoclinic | 3.55 | 0.0264 | -6.792 | 3.18 |
| Pna21 (No. 33) | orthorhombic | 3.48 | 0.0277 | -6.791 | 3.19 |
| P1 (No. 1) | triclinic | 3.77 | 0.0326 | -6.786 | 3.11 |
| C2 (No. 5) | monoclinic | 3.82 | 0.0333 | -6.785 | 3.11 |
| P21 (No. 4) | monoclinic | 3.46 | 0.0334 | -6.785 | 3.11 |
Applications
Where Li2SiNiO4 is used.
Frequently Asked Questions
Common questions about Li2SiNiO4, answered from cross-validated data.
What is Li2SiNiO4?
Li2SiNiO4 is a wide-band-gap insulating quaternary oxide that is considered thermodynamically stable and a strong candidate for experimental synthesis.
What is Li2SiNiO4 used for?
What is the band gap of Li2SiNiO4?
Is Li2SiNiO4 a metal, semiconductor, or insulator?
Is Li2SiNiO4 thermodynamically stable?
What is the crystal structure of Li2SiNiO4?
What is the density of Li2SiNiO4?
How many polymorphs of Li2SiNiO4 are known?
What elements does Li2SiNiO4 contain?
Where does the data for Li2SiNiO4 come from?
How It Compares
As a unique quaternary oxide, Li2SiNiO4 serves as a foundational example of insulating lithium-based ceramics. While it currently stands as a distinct entry in this chemical space, its stability profile suggests it could serve as a benchmark for future investigations into similar multi-element oxide systems.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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